5-methoxy-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 692344
• 分子式: C13H19N3O5S
• 平均质量: 329.37206
• 单一同位素质量: 329.10454172
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H19N3O5S/c1-21-12-9-15-10(8-11(12)17)13(18)14-4-7-22(19,20)16-5-2-3-6-16/h8-9H,2-7H2,1H3,(H,14,18)(H,15,17)
• InChIKey: UPNOHRQQSWODFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.289078
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5173885
• LogD (pH = 7.4): -1.5226245
• Log P: -1.517321
• 摩尔折射率: 81.9153 cm^3
• 极化性: 31.31156 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.37
• 极化表面积: 108.57 Å^2
• 可自由旋转的化学键: 5