N-(2-methylpropyl)-4-{[2-(pyridin-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 672668
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(C)C)cc1)NCCc1cnccc1
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O3S/c1-14(2)12-20-18(22)16-5-7-17(8-6-16)25(23,24)21-11-9-15-4-3-10-19-13-15/h3-8,10,13-14,21H,9,11-12H2,1-2H3,(H,20,22)
• InChIKey: STOVUSMJQWJUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-4-{[2-(pyridin-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-methylpropyl)-4-{[2-(pyridin-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-isobutyl-4-({[2-(3-pyridinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.898104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8261653
• LogD (pH = 7.4): 1.9145093
• Log P: 1.917034
• 摩尔折射率: 98.0426 cm^3
• 极化性: 38.186142 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.4
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7