N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 667106
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H23N3O3/c1-12-8-13(2)20-18(23)16(12)17(22)19-9-14-5-6-21(10-14)11-15-4-3-7-24-15/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: KRHJINHRNURIJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.036155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5438685
• LogD (pH = 7.4): -0.7935241
• Log P: 0.3353871
• 摩尔折射率: 93.5124 cm^3
• 极化性: 34.987114 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.98
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5