N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 855471
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C21H26N2O3/c1-14-12-18(20(25)23-15(14)2)19(24)22-13-21(10-4-5-11-21)16-6-8-17(26-3)9-7-16/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: KSNVDYUCNHORKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.490119
• LogD (pH = 7.4): 2.4900248
• Log P: 2.4901206
• 摩尔折射率: 103.0399 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.27
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 5