1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 607905
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: N1(C(=O)CCN(CC1)C/C=C/c1c(OC)cccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(C(=O)CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2/c1-30-21-11-5-3-7-18(21)9-6-13-27-14-12-22(29)28(16-15-27)17-19-8-2-4-10-20(19)23(24,25)26/h2-11H,12-17H2,1H3/b9-6+
• InChIKey: DSTCPZYIPITDRA-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.714624
• LogD (pH = 7.4): 4.0273843
• Log P: 4.153089
• 摩尔折射率: 112.3994 cm^3
• 极化性: 41.808205 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5