2-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-sulfamoylbenzamide

• ChemBase编号: 449268
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2c(ncc2)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCCn1ccnc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O4S/c1-11-17-7-9-19(11)8-3-6-18-15(20)13-10-12(24(16,21)22)4-5-14(13)23-2/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: FDZFPUHMWXSYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-methoxy-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.234154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4270135
• LogD (pH = 7.4): -0.6596647
• Log P: -0.41412693
• 摩尔折射率: 89.9008 cm^3
• 极化性: 34.738125 Å^3
• 极化表面积: 116.31 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: 2
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 7