1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 680341
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: c1(c(=O)n(CC(=O)N2C(C=CC2)CCCC)ccc1)C(F)(F)F
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-3-6-12-7-4-10-21(12)14(22)11-20-9-5-8-13(15(20)23)16(17,18)19/h4-5,7-9,12H,2-3,6,10-11H2,1H3
• InChIKey: LABFKJDDKWFELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.17922
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3028338
• LogD (pH = 7.4): 2.3028338
• Log P: 2.3028338
• 摩尔折射率: 82.4262 cm^3
• 极化性: 29.74883 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.28
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6