N-cyclopropyl-3,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 459409
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2c(ccs2)C)C2CC2)cc(c1C)C)N
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H22N2O3S2/c1-11-6-7-24-16(11)10-20(15-4-5-15)18(21)14-8-12(2)13(3)17(9-14)25(19,22)23/h6-9,15H,4-5,10H2,1-3H3,(H2,19,22,23)
• InChIKey: MKJNLIFZRJFREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: N-cyclopropyl-3,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-cyclopropyl-4,5-dimethyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.175482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.520444
• LogD (pH = 7.4): 3.5198076
• Log P: 3.5204523
• 摩尔折射率: 100.925 cm^3
• 极化性: 38.641655 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.79
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5