N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-sulfamoylbenzamide

• ChemBase编号: 611294
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCCn2c(=O)cccc2C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H19N3O4S/c1-12-4-2-5-15(20)19(12)11-3-10-18-16(21)13-6-8-14(9-7-13)24(17,22)23/h2,4-9H,3,10-11H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: ILMWPGGFBZUCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.951067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.015375351
• LogD (pH = 7.4): -0.016441654
• Log P: -0.015361582
• 摩尔折射率: 93.8485 cm^3
• 极化性: 35.06008 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: 0.15
• LOG S: -3.19
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6