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

• ChemBase编号: 590672
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H31NO5/c1-5-32-23-9-7-6-8-20(23)17-28-12-13-33-27-22(18-28)14-21(16-26(27)31-4)19-10-11-24(29-2)25(15-19)30-3/h6-11,14-16H,5,12-13,17-18H2,1-4H3
• InChIKey: SKUOLAMDCLPVHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.103477
• LogD (pH = 7.4): 4.5155845
• Log P: 4.6832676
• 摩尔折射率: 129.4451 cm^3
• 极化性: 51.62873 Å^3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.44
• LOG S: -4.16
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 3