6-ethyl-4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 398300
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C(c2occc2)CCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C16H18N2O3/c1-2-12-9-11(10-15(19)17-12)16(20)18-7-3-5-13(18)14-6-4-8-21-14/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,17,19)
• InChIKey: VCWQIXKXHCOPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0672022
• LogD (pH = 7.4): 1.0670931
• Log P: 1.0672047
• 摩尔折射率: 80.2179 cm^3
• 极化性: 29.784462 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.0
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 3