1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 479331
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(c(=O)n(CC(=O)N2CCN(c3ccccc3)CCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)16-8-4-9-25(18(16)27)14-17(26)24-11-5-10-23(12-13-24)15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
• InChIKey: PVAVZNCKGDQECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.281456
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.833546
• LogD (pH = 7.4): 1.9159492
• Log P: 1.9171079
• 摩尔折射率: 97.3458 cm^3
• 极化性: 35.16163 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.0
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4