N-cyclopropyl-3-[cyclopropyl(1,3-thiazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 668924
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: S(=O)(=O)(N(Cc1nccs1)C1CC1)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CC1)Cc1nccs1)NC1CC1
• InChI: InChI=1S/C17H19N3O3S2/c21-17(19-13-4-5-13)12-2-1-3-15(10-12)25(22,23)20(14-6-7-14)11-16-18-8-9-24-16/h1-3,8-10,13-14H,4-7,11H2,(H,19,21)
• InChIKey: GRKYIYWWZRQYRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4883211
• LogD (pH = 7.4): 1.488504
• Log P: 1.4885066
• 摩尔折射率: 95.5548 cm^3
• 极化性: 37.312195 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6