N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-6-phenyl-N-propyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 830192
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H22N4O2/c1-3-12-24(14-18-21-11-13-23(18)2)20(26)16-9-10-17(22-19(16)25)15-7-5-4-6-8-15/h4-11,13H,3,12,14H2,1-2H3,(H,22,25)
• InChIKey: VBGSKFKHWLJUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-6-phenyl-N-propyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-oxo-6-phenyl-N-propyl-1H-pyridine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-6-phenyl-N-propyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7760058
• LogD (pH = 7.4): 1.3061835
• Log P: 1.324595
• 摩尔折射率: 102.482 cm^3
• 极化性: 38.185474 Å^3
• 极化表面积: 67.23 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: 1.38
• LOG S: -2.93
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6