N-butyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 480102
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1ccc(cc1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1cccc(c1=O)OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O3/c1-4-5-12-21(14-17-10-8-16(2)9-11-17)19(23)15-22-13-6-7-18(25-3)20(22)24/h6-11,13H,4-5,12,14-15H2,1-3H3
• InChIKey: RJAGOHCTJQJNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-butyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.24488
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7867274
• LogD (pH = 7.4): 2.7867274
• Log P: 2.7867274
• 摩尔折射率: 100.8882 cm^3
• 极化性: 37.92656 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 8