methyl 2-(benzylsulfamoyl)-6-[(2-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 402167
• 分子式: C24H26N2O4S2
• 平均质量: 470.60424
• 单一同位素质量: 470.13339932
• SMILES: c1(c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C24H26N2O4S2/c1-17-8-6-7-11-19(17)15-26-13-12-20-21(16-26)31-24(22(20)23(27)30-2)32(28,29)25-14-18-9-4-3-5-10-18/h3-11,25H,12-16H2,1-2H3
• InChIKey: PVTYLQPBDFEMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(benzylsulfamoyl)-6-[(2-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(benzylsulfamoyl)-6-[(2-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(benzylamino)sulfonyl]-6-(2-methylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7135663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.046528
• LogD (pH = 7.4): 4.64832
• Log P: 4.694023
• 摩尔折射率: 127.3064 cm^3
• 极化性: 49.600143 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.54
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6