2-methoxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 762225
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2c(=O)cccc2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCCn1ccccc1=O)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O5S/c1-24-14-7-6-12(25(17,22)23)11-13(14)16(21)18-8-4-10-19-9-3-2-5-15(19)20/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,18,21)(H2,17,22,23)
• InChIKey: RFZRXDITRMHZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methoxy-N-[3-(2-oxopyridin-1-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methoxy-N-[3-(2-oxopyridin-1(2H)-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.233588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37511274
• LogD (pH = 7.4): -0.37566954
• Log P: -0.37510556
• 摩尔折射率: 94.4926 cm^3
• 极化性: 35.7783 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.97
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 7