N-cyclopropyl-3-{[(2-propyl-1,3-thiazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 626113
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NCc1nc(sc1)CCC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: CCCc1scc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H21N3O3S2/c1-2-4-16-19-14(11-24-16)10-18-25(22,23)15-6-3-5-12(9-15)17(21)20-13-7-8-13/h3,5-6,9,11,13,18H,2,4,7-8,10H2,1H3,(H,20,21)
• InChIKey: AERZRZZGQMSJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(2-propyl-1,3-thiazol-4-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[(2-propyl-1,3-thiazol-4-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[(2-propyl-1,3-thiazol-4-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.864407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0750182
• LogD (pH = 7.4): 2.0744135
• Log P: 2.0757406
• 摩尔折射率: 97.2663 cm^3
• 极化性: 37.945812 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 7