2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide

• ChemBase编号: 738252
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(C(=O)N(C)C)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(C(=O)N(C)C)C
• InChI: InChI=1S/C20H23ClN2O3/c1-13(20(25)22(2)3)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: DLVVMJZKORMPBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2952292
• LogD (pH = 7.4): 3.178919
• Log P: 3.220308
• 摩尔折射率: 103.2109 cm^3
• 极化性: 41.14656 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: 2.69
• LOG S: -4.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3