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

• ChemBase编号: 539489
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C20H23ClN2O3/c1-3-22(4-2)20(25)23-8-9-26-19-16(13-23)10-15(12-18(19)24)14-6-5-7-17(21)11-14/h5-7,10-12,24H,3-4,8-9,13H2,1-2H3
• InChIKey: JQRFUTUADCKQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.01
• LOG S: -5.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.5874367
• LogD (pH = 7.4): 3.584996
• Log P: 3.587468
• 摩尔折射率: 103.2553 cm^3
• 极化性: 40.75539 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
• Acid pKa: 9.640501
• 质子受体: 3
• 质子供体: 1