N-[3-(furan-2-yl)-3-phenylpropyl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 456582
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(=O)cc(C(=O)NCCC(c2occc2)c2ccccc2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-12-10-16(14-19(22)23)20(24)21-11-9-17(18-8-5-13-25-18)15-6-3-2-4-7-15/h2-8,10,12-14,17H,9,11H2,1H3,(H,21,24)
• InChIKey: VRIWEPLECPQHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-3-phenylpropyl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)-3-phenylpropyl]-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.203333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9531437
• LogD (pH = 7.4): 1.9531442
• Log P: 1.9531443
• 摩尔折射率: 96.7402 cm^3
• 极化性: 36.403625 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: 1.89
• LOG S: -3.27
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6