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

• ChemBase编号: 358420
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCCNc1cnccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-21(2)17(22)14-6-4-8-16(12-14)25(23,24)20-11-10-19-15-7-5-9-18-13-15/h4-9,12-13,19-20H,3,10-11H2,1-2H3
• InChIKey: GAVTXJVBRDZOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.877992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24028304
• LogD (pH = 7.4): 0.50798357
• Log P: 0.5145796
• 摩尔折射率: 98.8589 cm^3
• 极化性: 37.502823 Å^3
• 极化表面积: 91.4 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: -0.47
• LOG S: -2.75
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7