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

• ChemBase编号: 602963
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N3O3/c1-4-19-22(23(28)25-14-18-10-7-8-12-24-18)20(27)13-16(2)26(19)15-17-9-5-6-11-21(17)29-3/h5-13H,4,14-15H2,1-3H3,(H,25,28)
• InChIKey: KDBYZOUUCKOSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7245486
• LogD (pH = 7.4): 2.7422867
• Log P: 2.7425184
• 摩尔折射率: 114.8758 cm^3
• 极化性: 42.99768 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: 1.52
• LOG S: -4.17
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5