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

• ChemBase编号: 386343
• 分子式: C25H24F3NO3
• 平均质量: 443.4581696
• 单一同位素质量: 443.17082829
• SMILES: c12c(c(cc(c1)c1c(OC)cccc1)OC)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1ccccc1OC
• InChI: InChI=1S/C25H24F3NO3/c1-30-22-6-4-3-5-21(22)18-13-19-16-29(11-12-32-24(19)23(14-18)31-2)15-17-7-9-20(10-8-17)25(26,27)28/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: IXCWTYXEJVJNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(2-methoxyphenyl)-4-[4-(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7564802
• LogD (pH = 7.4): 5.2815785
• Log P: 5.519651
• 摩尔折射率: 117.7438 cm^3
• 极化性: 45.644646 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.58
• LOG S: -5.75
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3