6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 651672
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC=C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: C=CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H22N4O4S/c1-3-10-22(2)12-14-6-9-16(18(24)21-14)17(23)20-11-13-4-7-15(8-5-13)27(19,25)26/h3-9H,1,10-12H2,2H3,(H,20,23)(H,21,24)(H2,19,25,26)
• InChIKey: OZBZXEFYMXLUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(prop-2-en-1-yl)amino]methyl}-2-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[allyl(methyl)amino]methyl}-N-[4-(aminosulfonyl)benzyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8925495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0403836
• LogD (pH = 7.4): -0.40668932
• Log P: -0.05349857
• 摩尔折射率: 105.8613 cm^3
• 极化性: 40.216892 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.02
• LOG S: -2.48
• 极化表面积: 125.36 Å^2
• 可自由旋转的化学键: 8