methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 523417
• 分子式: C22H22ClN3O4S2
• 平均质量: 492.01078
• 单一同位素质量: 491.07402588
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccncc1)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C22H22ClN3O4S2/c1-30-21(27)20-18-7-10-26(13-15-5-8-24-9-6-15)14-19(18)31-22(20)32(28,29)25-12-16-3-2-4-17(23)11-16/h2-6,8-9,11,25H,7,10,12-14H2,1H3
• InChIKey: WTYFNBCWCPMQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-(pyridin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-chlorobenzyl)amino]sulfonyl}-6-(4-pyridinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7010064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.372603
• LogD (pH = 7.4): 3.542634
• Log P: 3.7019107
• 摩尔折射率: 124.9131 cm^3
• 极化性: 48.863777 Å^3
• 极化表面积: 88.6 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: 3.67
• LOG S: -4.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6