N-ethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 648214
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC)COc1ccc(cc1)C
• Canonical SMILES: CCNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)Cc1ccccn1)C
• InChI: InChI=1S/C23H25N3O3/c1-4-24-23(28)22-20(15-29-19-10-8-16(2)9-11-19)26(17(3)13-21(22)27)14-18-7-5-6-12-25-18/h5-13H,4,14-15H2,1-3H3,(H,24,28)
• InChIKey: RHDSBROZAAGMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-2-(4-methylphenoxymethyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-ethyl-6-methyl-2-[(4-methylphenoxy)methyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.974481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7932978
• LogD (pH = 7.4): 2.8104417
• Log P: 2.8106651
• 摩尔折射率: 114.8694 cm^3
• 极化性: 42.924118 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.25
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6