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

• ChemBase编号: 712759
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O4/c1-4-20-23(24(29)25-10-7-11-26-12-14-31-15-13-26)21(28)16-18(2)27(20)17-19-8-5-6-9-22(19)30-3/h5-6,8-9,16H,4,7,10-15,17H2,1-3H3,(H,25,29)
• InChIKey: QODRJCBOHYOHHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1184388
• LogD (pH = 7.4): 1.9782563
• Log P: 2.0143497
• 摩尔折射率: 124.9013 cm^3
• 极化性: 46.847187 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.24
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7