7-(2,6-dimethoxyphenyl)-9-methoxy-4-{[4-(trifluoromethoxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 398296
• 分子式: C26H26F3NO5
• 平均质量: 489.4835496
• 单一同位素质量: 489.1763076
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c1)OC)OCCN(C2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)OC(F)(F)F)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H26F3NO5/c1-31-21-5-4-6-22(32-2)24(21)18-13-19-16-30(11-12-34-25(19)23(14-18)33-3)15-17-7-9-20(10-8-17)35-26(27,28)29/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: LKPCXILKWHQWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{[4-(trifluoromethoxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-{[4-(trifluoromethoxy)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[4-(trifluoromethoxy)benzyl]-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): 4.35953
• LogD (pH = 7.4): 5.7554197
• Log P: 5.9152427
• 摩尔折射率: 121.3036 cm^3
• 极化性: 48.91117 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.25
• LOG S: -5.3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 4