4-[(2-chlorophenyl)methyl]-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 443613
• 分子式: C25H26ClNO4
• 平均质量: 439.93124
• 单一同位素质量: 439.155036
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c1)OC)OCCN(C2)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccccc1Cl)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H26ClNO4/c1-28-21-9-6-10-22(29-2)24(21)18-13-19-16-27(15-17-7-4-5-8-20(17)26)11-12-31-25(19)23(14-18)30-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: AWBWOIBFKYNLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-chlorobenzyl)-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.904775
• LogD (pH = 7.4): 5.0162
• Log P: 5.088176
• 摩尔折射率: 123.0381 cm^3
• 极化性: 49.12816 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.16
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3