3,4-dimethyl-N-propyl-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 451308
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cscc2)CCC)cc(c1C)C)N
• Canonical SMILES: CCCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccsc1
• InChI: InChI=1S/C17H22N2O3S2/c1-4-6-19(10-14-5-7-23-11-14)17(20)15-8-12(2)13(3)16(9-15)24(18,21)22/h5,7-9,11H,4,6,10H2,1-3H3,(H2,18,21,22)
• InChIKey: UGLZAOVRCXDPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-propyl-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 3,4-dimethyl-N-propyl-5-sulfamoyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-propyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.175821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.288349
• LogD (pH = 7.4): 3.287713
• Log P: 3.2883573
• 摩尔折射率: 98.1611 cm^3
• 极化性: 37.604515 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6