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

• ChemBase编号: 860393
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O4S/c1-3-20-12(2)4-9-15(17(20)22)16(21)19-11-10-13-5-7-14(8-6-13)25(18,23)24/h4-9H,3,10-11H2,1-2H3,(H,19,21)(H2,18,23,24)
• InChIKey: NWEAQPNCNIKIRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.223799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42255285
• LogD (pH = 7.4): 0.42198345
• Log P: 0.42256027
• 摩尔折射率: 97.8284 cm^3
• 极化性: 37.101227 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6