N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 577578
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCC1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-14-8-15(2)10-16(9-14)21(6-4-5-7-21)13-23-20(25)17-11-18(24)19(26-3)12-22-17/h8-12H,4-7,13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: MBWVAOFOWHNENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2897215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3924093
• LogD (pH = 7.4): 3.387181
• Log P: 3.3924768
• 摩尔折射率: 104.0787 cm^3
• 极化性: 38.96386 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5