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

• ChemBase编号: 784816
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(=O)cc(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)ccn1CC
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C21H26N2O3/c1-3-23-13-10-16(14-19(23)24)20(25)22-15-21(11-4-5-12-21)17-6-8-18(26-2)9-7-17/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,22,25)
• InChIKey: KIASBHAYAWZUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4729807
• LogD (pH = 7.4): 2.4729815
• Log P: 2.4729815
• 摩尔折射率: 102.509 cm^3
• 极化性: 39.10121 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6