N-(furan-2-ylmethyl)-6-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 776231
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(C(=O)N(Cc2occc2)CCc2ccccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-15-12-19(23)18(13-21-15)20(24)22(14-17-8-5-11-25-17)10-9-16-6-3-2-4-7-16/h2-8,11-13H,9-10,14H2,1H3,(H,21,23)
• InChIKey: XQLWZXODGBCGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-methyl-4-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-6-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.122054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5013309
• LogD (pH = 7.4): 2.5013232
• Log P: 2.501331
• 摩尔折射率: 97.4965 cm^3
• 极化性: 36.404034 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.4
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 6