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

• ChemBase编号: 488955
• 分子式: C26H26F3NO4
• 平均质量: 473.4841496
• 单一同位素质量: 473.18139298
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H26F3NO4/c1-31-22-9-6-18(13-23(22)32-2)19-12-20-16-30(10-11-34-25(20)24(14-19)33-3)15-17-4-7-21(8-5-17)26(27,28)29/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: RQSMCPRRVIUPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-{[4-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-[4-(trifluoromethyl)benzyl]-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): 3.5487826
• LogD (pH = 7.4): 5.1012764
• Log P: 5.3619795
• 摩尔折射率: 124.207 cm^3
• 极化性: 48.17868 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: 5.87
• LOG S: -5.33
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3