N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 435607
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(C3CC3)cnc2)ccc1)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NCc1cncn1C1CC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-20(7-8-22)26(24,25)16-4-2-3-13(9-16)17(23)19-11-15-10-18-12-21(15)14-5-6-14/h2-4,9-10,12,14,22H,5-8,11H2,1H3,(H,19,23)
• InChIKey: HKRXRXZHMPGWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-3-[(2-hydroxyethyl)(methyl)sulfamoyl]benzamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.967708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.843579
• LogD (pH = 7.4): -0.40463048
• Log P: -0.37391213
• 摩尔折射率: 97.8295 cm^3
• 极化性: 37.62157 Å^3
• 极化表面积: 104.53 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: 0.02
• LOG S: -3.29
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7