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

• ChemBase编号: 607697
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C(CO)CC)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc([nH]c1=O)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C17H22N2O3S/c1-4-13(10-20)19(9-14-7-6-12(3)23-14)17(22)15-8-5-11(2)18-16(15)21/h5-8,13,20H,4,9-10H2,1-3H3,(H,18,21)
• InChIKey: YFGOZZSCCGAUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-6-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-6-methyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9787954
• LogD (pH = 7.4): 1.9786266
• Log P: 1.9787979
• 摩尔折射率: 93.3482 cm^3
• 极化性: 34.69094 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6