N-cyclopropyl-4-{[(1-ethylpyrrolidin-3-yl)methyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 361883
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(N(CC1CN(CC1)CC)C)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: CCN1CCC(C1)CN(S(=O)(=O)c1ccc(cc1)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H27N3O3S/c1-3-21-11-10-14(13-21)12-20(2)25(23,24)17-8-4-15(5-9-17)18(22)19-16-6-7-16/h4-5,8-9,14,16H,3,6-7,10-13H2,1-2H3,(H,19,22)
• InChIKey: XAHPYYLEGKBQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[(1-ethylpyrrolidin-3-yl)methyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-{[(1-ethylpyrrolidin-3-yl)methyl](methyl)sulfamoyl}benzamide
• 别名: N-cyclopropyl-4-{[[(1-ethyl-3-pyrrolidinyl)methyl](methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.090269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8401197
• LogD (pH = 7.4): -0.08356093
• Log P: 1.0077125
• 摩尔折射率: 99.5135 cm^3
• 极化性: 38.77378 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6