N-butyl-2-[N-methyl-1-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]acetamide

• ChemBase编号: 677209
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)N(CC(=O)NCCCC)C)cn(c(=O)cc1)C
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-8-15-12(18)10-17(3)14(20)11-6-7-13(19)16(2)9-11/h6-7,9H,4-5,8,10H2,1-3H3,(H,15,18)
• InChIKey: ARLHEKSVYODALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[N-methyl-1-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]acetamide
• IUPAC传统名: N-butyl-2-[N-methyl-1-(1-methyl-6-oxopyridin-3-yl)formamido]acetamide
• 别名: N-[2-(butylamino)-2-oxoethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.569834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46538335
• LogD (pH = 7.4): -0.46538287
• Log P: -0.46538287
• 摩尔折射率: 77.2339 cm^3
• 极化性: 28.962612 Å^3
• 极化表面积: 69.72 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: -0.82
• LOG S: -1.85
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6