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

• ChemBase编号: 655484
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1n(ccn1)C)CCO)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)NC1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-8-7-18-16(20)12-21(9-10-22)26(24,25)15-4-2-3-13(11-15)17(23)19-14-5-6-14/h2-4,7-8,11,14,22H,5-6,9-10,12H2,1H3,(H,19,23)
• InChIKey: SKWXEILSEVTHLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75810885
• LogD (pH = 7.4): -0.23761545
• Log P: -0.22074679
• 摩尔折射率: 97.279 cm^3
• 极化性: 37.6227 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: 0.79
• LOG S: -2.63
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7