methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 639730
• 分子式: C21H25N3O5S3
• 平均质量: 495.6353
• 单一同位素质量: 495.09563392
• SMILES: c1(c(c2c(s1)CN(C(=O)c1scnc1)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)c1cncs1
• InChI: InChI=1S/C21H25N3O5S3/c1-29-20(26)18-15-8-10-24(19(25)16-11-22-13-30-16)12-17(15)31-21(18)32(27,28)23-9-7-14-5-3-2-4-6-14/h5,11,13,23H,2-4,6-10,12H2,1H3
• InChIKey: KGLRZUDSNQWIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1,3-thiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]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: 7.666049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8115923
• LogD (pH = 7.4): 2.6521883
• Log P: 2.8142118
• 摩尔折射率: 124.2472 cm^3
• 极化性: 47.67462 Å^3
• 极化表面积: 105.67 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: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.55
• 极化表面积: 105.67 Å^2
• 可自由旋转的化学键: 6