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

• ChemBase编号: 718257
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(NCC(=O)NC)c1ccc(C(=O)NCCc2cnccc2)cc1
• Canonical SMILES: CNC(=O)CNS(=O)(=O)c1ccc(cc1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H20N4O4S/c1-18-16(22)12-21-26(24,25)15-6-4-14(5-7-15)17(23)20-10-8-13-3-2-9-19-11-13/h2-7,9,11,21H,8,10,12H2,1H3,(H,18,22)(H,20,23)
• InChIKey: HLFSAXZDINUBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(methylcarbamoyl)methyl]sulfamoyl}-N-[2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(methylcarbamoyl)methylsulfamoyl]-N-[2-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-({[2-(methylamino)-2-oxoethyl]amino}sulfonyl)-N-[2-(3-pyridinyl)ethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.870693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.52346015
• LogD (pH = 7.4): -0.4351571
• Log P: -0.43255234
• 摩尔折射率: 97.1019 cm^3
• 极化性: 37.60894 Å^3
• 极化表面积: 117.26 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: 3
• Log P: -0.54
• LOG S: -1.49
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 7