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

• ChemBase编号: 722249
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)[C@H](N)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CC([C@H](C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)N)C
• InChI: InChI=1S/C20H23ClN2O3/c1-12(2)18(22)20(25)23-6-7-26-19-15(11-23)8-14(10-17(19)24)13-4-3-5-16(21)9-13/h3-5,8-10,12,18,24H,6-7,11,22H2,1-2H3/t18-/m1/s1
• InChIKey: XOQBYJGEMBXTFL-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.67142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5751151
• LogD (pH = 7.4): 2.1593878
• Log P: 3.0865993
• 摩尔折射率: 102.1372 cm^3
• 极化性: 41.146503 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: 3.03
• LOG S: -4.52
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3