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

• ChemBase编号: 604823
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H26N2O5S2/c1-30-22(27)20-18-12-14-25(21(26)17-9-5-6-10-17)15-19(18)31-23(20)32(28,29)24-13-11-16-7-3-2-4-8-16/h2-4,7-9,24H,5-6,10-15H2,1H3
• InChIKey: URWOQHKYEMBSFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6660132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6233256
• LogD (pH = 7.4): 3.463908
• Log P: 3.6259422
• 摩尔折射率: 124.1559 cm^3
• 极化性: 48.138714 Å^3
• 极化表面积: 92.78 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: 3.47
• LOG S: -6.11
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6