methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 777145
• 分子式: C20H25N3O5S3
• 平均质量: 483.6246
• 单一同位素质量: 483.09563392
• SMILES: c1(c(c2c(s1)CN(C(=O)c1scnc1)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)c1cncs1
• InChI: InChI=1S/C20H25N3O5S3/c1-28-19(25)17-14-7-8-23(18(24)15-10-21-12-29-15)11-16(14)30-20(17)31(26,27)22-9-13-5-3-2-4-6-13/h10,12-13,22H,2-9,11H2,1H3
• InChIKey: ITKTYOCYAKJOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-(1,3-thiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.666179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8505576
• LogD (pH = 7.4): 2.691191
• Log P: 2.8531766
• 摩尔折射率: 118.7192 cm^3
• 极化性: 46.10056 Å^3
• 极化表面积: 105.67 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: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.23
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 5