7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 670813
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)N(C)C
• InChI: InChI=1S/C18H19ClN2O3/c1-20(2)18(23)21-6-7-24-17-14(11-21)8-13(10-16(17)22)12-4-3-5-15(19)9-12/h3-5,8-10,22H,6-7,11H2,1-2H3
• InChIKey: FSLQXJPKIYLWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.640501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8738208
• LogD (pH = 7.4): 2.87138
• Log P: 2.873852
• 摩尔折射率: 93.7581 cm^3
• 极化性: 37.073814 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1