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

• ChemBase编号: 622897
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)C(N(C)C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CN(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C20H23ClN2O3/c1-13(22(2)3)20(25)23-7-8-26-19-16(12-23)9-15(11-18(19)24)14-5-4-6-17(21)10-14/h4-6,9-11,13,24H,7-8,12H2,1-3H3
• InChIKey: MSCGDPZPMDWXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6469345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.939637
• LogD (pH = 7.4): 2.6689234
• Log P: 3.1049037
• 摩尔折射率: 103.2109 cm^3
• 极化性: 41.146503 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3