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

• ChemBase编号: 756994
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCOc2c(C1)cc(cc2OC)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H31NO5/c1-5-32-22-11-9-19(10-12-22)17-28-13-14-33-26-21(18-28)15-20(16-25(26)30-3)23-7-6-8-24(29-2)27(23)31-4/h6-12,15-16H,5,13-14,17-18H2,1-4H3
• InChIKey: BMPXXNKDXBUSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-(4-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): 2.9963963
• LogD (pH = 7.4): 4.4768186
• Log P: 4.6832676
• 摩尔折射率: 129.4451 cm^3
• 极化性: 51.63393 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: 4.88
• LOG S: -4.45
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 3