1-cyclopentyl-N5-ethyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 459802
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)N(CCOc1ccc(cc1)C)C)C1CCCC1
• InChI: InChI=1S/C24H31N3O4/c1-4-25-23(29)20-15-27(18-7-5-6-8-18)16-21(22(20)28)24(30)26(3)13-14-31-19-11-9-17(2)10-12-19/h9-12,15-16,18H,4-8,13-14H2,1-3H3,(H,25,29)
• InChIKey: VVGYVCUXCYNPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N5-ethyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N5-ethyl-N3-methyl-N3-[2-(4-methylphenoxy)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N'-ethyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.217274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.757409
• LogD (pH = 7.4): 2.7574096
• Log P: 2.7574096
• 摩尔折射率: 120.1494 cm^3
• 极化性: 45.7707 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.02
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7