N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 444939
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(C)c(n(c1=O)C)C)Cc1sccc1C
• InChI: InChI=1S/C19H26N2O2S/c1-6-7-9-21(12-17-13(2)8-10-24-17)19(23)16-11-14(3)15(4)20(5)18(16)22/h8,10-11H,6-7,9,12H2,1-5H3
• InChIKey: MXRFEPFMFHMHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1,5,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-oxopyridine-3-carboxamide
• 别名: N-butyl-1,5,6-trimethyl-N-[(3-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3882987
• LogD (pH = 7.4): 3.3882995
• Log P: 3.3882995
• 摩尔折射率: 101.1503 cm^3
• 极化性: 37.7237 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.75
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6