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

• ChemBase编号: 513264
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C23H31N3O4/c1-4-19-22(23(28)24-9-10-25-11-13-30-14-12-25)20(27)15-17(2)26(19)16-18-7-5-6-8-21(18)29-3/h5-8,15H,4,9-14,16H2,1-3H3,(H,24,28)
• InChIKey: KABRLGMSUGVFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-1-(2-methoxybenzyl)-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.25659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6493913
• LogD (pH = 7.4): 1.9488556
• Log P: 1.9543898
• 摩尔折射率: 120.0359 cm^3
• 极化性: 45.007206 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.79
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6