N-cyclopropyl-3-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 394355
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1sc(c(n1)C)C)NC1CC1
• InChI: InChI=1S/C17H21N3O3S2/c1-11-12(2)24-16(19-11)8-9-18-25(22,23)15-5-3-4-13(10-15)17(21)20-14-6-7-14/h3-5,10,14,18H,6-9H2,1-2H3,(H,20,21)
• InChIKey: AZDXNRRLSYBVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8123258
• LogD (pH = 7.4): 1.812231
• Log P: 1.8135096
• 摩尔折射率: 97.7941 cm^3
• 极化性: 37.868786 Å^3
• 极化表面积: 88.16 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: 2
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6