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

• ChemBase编号: 626763
• 分子式: C26H26F3NO4
• 平均质量: 473.4841496
• 单一同位素质量: 473.18139298
• SMILES: c12c(c(cc(c3c(c(OC)ccc3)OC)c1)OC)OCCN(C2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc(c1)C(F)(F)F)c1cccc(c1OC)OC
• InChI: InChI=1S/C26H26F3NO4/c1-31-22-9-5-8-21(25(22)33-3)18-13-19-16-30(10-11-34-24(19)23(14-18)32-2)15-17-6-4-7-20(12-17)26(27,28)29/h4-9,12-14H,10-11,15-16H2,1-3H3
• InChIKey: LPJUPPDBBBJWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-{[3-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2,3-dimethoxyphenyl)-9-methoxy-4-[3-(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): 4.2870736
• LogD (pH = 7.4): 5.3060403
• Log P: 5.3619795
• 摩尔折射率: 124.207 cm^3
• 极化性: 48.183853 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: 5.31
• LOG S: -5.47
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3