2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one

• ChemBase编号: 663102
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)C(N)(C(C)C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C(C(C)C)(N)C
• InChI: InChI=1S/C21H25ClN2O3/c1-13(2)21(3,23)20(26)24-7-8-27-19-16(12-24)9-15(11-18(19)25)14-5-4-6-17(22)10-14/h4-6,9-11,13,25H,7-8,12,23H2,1-3H3
• InChIKey: LAUPPQYHHNRUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one
• IUPAC传统名: 2-amino-1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,3-dimethylbutan-1-one
• 别名: 4-(2-amino-2,3-dimethylbutanoyl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.694354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8964413
• LogD (pH = 7.4): 2.359973
• Log P: 3.446137
• 摩尔折射率: 106.8505 cm^3
• 极化性: 42.988876 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.92
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3