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

• ChemBase编号: 382717
• 分子式: C22H26N2O6S2
• 平均质量: 478.58164
• 单一同位素质量: 478.12322856
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)C1CCCO1
• InChI: InChI=1S/C22H26N2O6S2/c1-13-9-14(2)11-15(10-13)23-32(27,28)22-19(21(26)29-3)16-6-7-24(12-18(16)31-22)20(25)17-5-4-8-30-17/h9-11,17,23H,4-8,12H2,1-3H3
• InChIKey: PNDLETAMMKVHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(oxolane-2-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(oxolane-2-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,5-dimethylphenyl)amino]sulfonyl}-6-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.03774
• LogD (pH = 7.4): 2.3396528
• Log P: 3.22192
• 摩尔折射率: 120.9109 cm^3
• 极化性: 47.13187 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.79
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 4