5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 338425
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(CCNC(=O)c1sc2c(c1)CC(CC2)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C13H20N2O3S2/c1-9-3-4-11-10(7-9)8-12(19-11)13(16)15-5-6-20(17,18)14-2/h8-9,14H,3-7H2,1-2H3,(H,15,16)
• InChIKey: CHVKCBHMJZQDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: 5-methyl-N-{2-[(methylamino)sulfonyl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6917515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5012468
• LogD (pH = 7.4): 1.5012275
• Log P: 1.501247
• 摩尔折射率: 80.0103 cm^3
• 极化性: 31.074636 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.23
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4