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

• ChemBase编号: 397693
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: N1(C(=O)CCN(C(=O)/C=C/c2cnccc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F)/C=C/c1cccnc1
• InChI: InChI=1S/C21H20F3N3O2/c22-21(23,24)18-6-2-1-5-17(18)15-27-13-12-26(11-9-20(27)29)19(28)8-7-16-4-3-10-25-14-16/h1-8,10,14H,9,11-13,15H2/b8-7+
• InChIKey: SCKJHFLRNVTWKW-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2E)-3-(pyridin-3-yl)prop-2-enoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-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): 2.2689323
• LogD (pH = 7.4): 2.3439565
• Log P: 2.3450255
• 摩尔折射率: 103.5355 cm^3
• 极化性: 38.163517 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4