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

• ChemBase编号: 345275
• 分子式: C27H31NO4
• 平均质量: 433.53934
• 单一同位素质量: 433.22530848
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1ccc(cc1)CC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)CC)c1cccc(c1OC)OC
• InChI: InChI=1S/C27H31NO4/c1-5-19-9-11-20(12-10-19)17-28-13-14-32-26-22(18-28)15-21(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: DLTKXLUXEPCAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-4-[(4-ethylphenyl)methyl]-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-4-[(4-ethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-4-(4-ethylbenzyl)-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): 3.4460902
• LogD (pH = 7.4): 5.085372
• Log P: 5.442121
• 摩尔折射率: 127.8755 cm^3
• 极化性: 50.904243 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.46
• LOG S: -4.99
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3