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

• ChemBase编号: 742913
• 分子式: C15H17ClN2O3S
• 平均质量: 340.82508
• 单一同位素质量: 340.06484109
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OCCCN(C(=O)c1c[nH]c(=O)c(c1)Cl)Cc1ccc(s1)C
• InChI: InChI=1S/C15H17ClN2O3S/c1-10-3-4-12(22-10)9-18(5-2-6-19)15(21)11-7-13(16)14(20)17-8-11/h3-4,7-8,19H,2,5-6,9H2,1H3,(H,17,20)
• InChIKey: KQEOMMXZUXQZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4061135
• LogD (pH = 7.4): 1.4006993
• Log P: 1.406184
• 摩尔折射率: 88.1679 cm^3
• 极化性: 32.920338 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: 1.35
• LOG S: -2.84
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6