6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one

HCID 66697239

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(c1ccc(O)cc1Cl)C(O)(c1ccc2c(c1)N(C)C(=O)CO2)C(F)(F)F
InChIKey: XGTNDKIVFHAEHY-UHFFFAOYSA-N
분자식: C19H17ClF3NO4
평균 분자량: 415.8 g/mol
단동위원소 질량: 415.0798202

이름 및 식별자

우선 이름: 6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one
IUPAC: 6-[3-(2-chloro-4-hydroxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-4-methyl-1,4-benzoxazin-3-one

이름 및 동의어

6-[(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-oneSCHEMBL4744076-[2-(2-Chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one

데이터베이스 식별자

PubChem CID: 66697239

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 70 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 3
무거운 원자 수: 28
형식 전하: 0
복잡도: 592

관련 반응

48건

반응 기록 만들기

HRID 107826 반응식

HRID 107826반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 158617 반응식

HRID 158617반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 178543 반응식

HRID 178543반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 183578 반응식

HRID 183578반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 188884 반응식

HRID 188884생성물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 815662 반응식

HRID 815662반응물로Test data from https://doi.org/10.1039/C8SC04228D

HRID 818519 반응식

HRID 818519반응물로Test data from https://doi.org/10.1039/C8SC04228D

HRID 1114678 반응식

HRID 1114678반응물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)

연결된 노트

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