기본 정보
- CAS
149365-59-3- 표준 SMILES
CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1CC- InChIKey
JALCMIKHVMIZKG-UHFFFAOYSA-N- 분자식
- C44H51N3O8
- 평균 분자량
- 749.9 g/mol
- 단동위원소 질량
- 749.36761559
이름 및 식별자
- 우선 이름
- Dibenzyl 5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate]
- IUPAC
- benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
- 영어명
- benzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
- 분자식
- C44H51N3O8
- 분자량
- 749.89
이름 및 동의어
149365-59-31H-Pyrrole-3-propanoic acid, 2,2'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-methyl-5-[(phenylmethoxy)carbonyl]-, dimethyl ester (9CI)SCHEMBL7634326DTXSID40442622JALCMIKHVMIZKG-UHFFFAOYSA-Nbenzyl 5-[[3,4-diethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylateDibenzyl 5,5'-[(3,4-diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate]2,5 -Bis [(5 -benzyloxycarbonyl-4-methyl-3 -methoxycarbonylethylpyrrol-2-yl)methyl]-3,4-diethylpyrrole2,5-Bis[(5-benzyloxycarbonyl-4-methyl-3-methoxycarbonylethylpyrrol-2-yl)methyl]-3,4-diethylpyrrole
데이터베이스 식별자
- CAS
149365-59-3- PubChem CID
- 10628875
- DTXSID
DTXSID40442622
물성
구조 계산 물성
- XLogP
- 8.1
- 극성 표면적
- 153 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 끓는 점
- 837.1 · 837.1±65.0 °C(Predicted)
- 밀도
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 15.67 · 15.67±0.50(Predicted)
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