N-cyclopentyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 466521
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1c(C)cccc1)C1CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O3/c1-16-8-3-4-9-17(16)14-23(18-10-5-6-11-18)20(24)15-22-13-7-12-19(26-2)21(22)25/h3-4,7-9,12-13,18H,5-6,10-11,14-15H2,1-2H3
• InChIKey: GZOOOUONXPYQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: N-cyclopentyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-cyclopentyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.211117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8175302
• LogD (pH = 7.4): 2.8175302
• Log P: 2.8175302
• 摩尔折射率: 103.4278 cm^3
• 极化性: 39.040123 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6