2-amino-4-{5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
基本情報
- CAS
438223-70-2- 標準SMILES
COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C- InChIKey
GJHJTVOQFVWSJP-UHFFFAOYSA-N- 分子式
- C30H30N4O3
- 平均分子量
- 494.6 g/mol
名称と識別子
- 優先名称
- 2-amino-4-{5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
- IUPAC
- 2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
- 英語名
- 2-amino-4-{5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile
- 分子式
- C30H30N4O3
- 分子量
- 494.5842
名称と別名
2-amino-4-{5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrileSMR000159983Oprea1_328511Oprea1_610394MLS000324845CHEMBL1387127HMS2334D04STL175735AKOS0037907132-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrileAK-968/411708112-AMINO-3,3-DICYANO-4-{5-[(2,6-DIMETHOXYPHENOXY)METHYL]-2,4-DIMETHYLPHENYL}-4A,5,6,7-TETRAHYDRO-1(4H)-NAPHTHALENYL CYANIDE
名称をさらに表示
2-amino-4-{5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
データベース識別子
- CAS
438223-70-2- ChEMBL
CHEMBL1387127
物性
構造計算による物性
- XLogP
- 4.7
- 極性表面積
- 125 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 6
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,040
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