4-(5-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 413070
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: N1(C(=O)CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)16-3-1-2-14(12-16)13-24-11-10-23(7-6-17(24)26)18(27)15-4-8-25(28)9-5-15/h1-5,8-9,12H,6-7,10-11,13H2
• InChIKey: AVHNCXUUTMXXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(5-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepane-1-carbonyl)pyridin-1-ium-1-olate
• 别名: 1-(1-oxidoisonicotinoyl)-4-[3-(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): 0.57960695
• LogD (pH = 7.4): 0.57961106
• Log P: 0.5796111
• 摩尔折射率: 97.1021 cm^3
• 极化性: 35.05115 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.24
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 3