2-oxo-6-(propan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 636231
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H21N3O4S/c1-11(2)15-8-7-14(17(22)20-15)16(21)19-10-9-12-3-5-13(6-4-12)25(18,23)24/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22)(H2,18,23,24)
• InChIKey: GITSJXLGNVYZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-(propan-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyridine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.097294
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7295616
• LogD (pH = 7.4): 0.72879946
• Log P: 0.72957146
• 摩尔折射率: 97.1787 cm^3
• 极化性: 37.101227 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 6