5-methoxy-N-[(3-methylphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 775739
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)CC2OCCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4/c1-14-5-3-6-15(9-14)12-22(13-16-7-4-8-26-16)20(24)17-10-18(23)19(25-2)11-21-17/h3,5-6,9-11,16H,4,7-8,12-13H2,1-2H3,(H,21,23)
• InChIKey: AIFUHGXLONUNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(3-methylphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(3-methylphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-(3-methylbenzyl)-4-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.236053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0641978
• LogD (pH = 7.4): 2.0582871
• Log P: 2.0642743
• 摩尔折射率: 101.1644 cm^3
• 极化性: 37.902386 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.34
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6