N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 534909
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-22-11-17(7-6-8-17)10-18-15(20)14-12(2)9-13(3)19(4)16(14)21/h9H,5-8,10-11H2,1-4H3,(H,18,20)
• InChIKey: ZFVNVWDYFXYILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0122579
• LogD (pH = 7.4): 1.0122585
• Log P: 1.0122585
• 摩尔折射率: 88.0519 cm^3
• 极化性: 33.216587 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: 1.23
• LOG S: -2.48
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6