4-[(cyclopropylmethyl)sulfamoyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 676095
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NCC1CC1)c1ccc(C(=O)N(Cc2n(ccn2)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)NCC1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O3S/c1-20-10-9-18-16(20)12-21(2)17(22)14-5-7-15(8-6-14)25(23,24)19-11-13-3-4-13/h5-10,13,19H,3-4,11-12H2,1-2H3
• InChIKey: JCONSTDAJBENDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(cyclopropylmethyl)sulfamoyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(cyclopropylmethylsulfamoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
• 别名: 4-{[(cyclopropylmethyl)amino]sulfonyl}-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -3.43
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.33

JChem

• 摩尔折射率: 95.7175 cm^3
• 极化性: 36.9645 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.890078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23562837
• LogD (pH = 7.4): 0.76545405
• Log P: 0.784368