2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 549529
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCc2ccncc2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCCc1ccncc1)S(=O)(=O)N
• InChI: InChI=1S/C16H19N3O4S/c1-23-15-5-4-13(24(17,21)22)11-14(15)16(20)19-8-2-3-12-6-9-18-10-7-12/h4-7,9-11H,2-3,8H2,1H3,(H,19,20)(H2,17,21,22)
• InChIKey: WRDAGUZSNVUKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methoxy-N-[3-(pyridin-4-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methoxy-N-(3-pyridin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.233594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6192448
• LogD (pH = 7.4): 0.7336449
• Log P: 0.73595226
• 摩尔折射率: 90.4659 cm^3
• 极化性: 35.219975 Å^3
• 极化表面积: 111.38 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: 0.81
• LOG S: -1.14
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 7