6-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 447128
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O3/c1-3-17-12-15(13-19(24)23-17)20(25)22-14-21(10-4-5-11-21)16-6-8-18(26-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GEDMTHHRICVKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6170902
• LogD (pH = 7.4): 2.616981
• Log P: 2.6170924
• 摩尔折射率: 103.2068 cm^3
• 极化性: 39.10121 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6