2,5-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 432717
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(oc(c1)C)C
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-10-17(14(2)24-13)19(23)20-16-11-18(22)21(12-16)9-8-15-6-4-3-5-7-15/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: WGBVXAIMWWWPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.691688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8437123
• LogD (pH = 7.4): 1.8437123
• Log P: 1.8437123
• 摩尔折射率: 92.3143 cm^3
• 极化性: 34.692516 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 3.04
• LOG S: -4.03
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5