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

• ChemBase编号: 507422
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)CC1CC1
• InChI: InChI=1S/C22H26N2O5S2/c1-29-21(26)20-17-10-12-24(19(25)13-16-7-8-16)14-18(17)30-22(20)31(27,28)23-11-9-15-5-3-2-4-6-15/h2-6,16,23H,7-14H2,1H3
• InChIKey: ALVCBDFQKXQJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-cyclopropylacetyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-cyclopropylacetyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclopropylacetyl)-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: 7.666024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0724032
• LogD (pH = 7.4): 2.9129877
• Log P: 3.0750186
• 摩尔折射率: 118.6531 cm^3
• 极化性: 46.55334 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.16
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7