methyl 2-(ethylsulfamoyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 656425
• 分子式: C22H24N2O4S2
• 平均质量: 444.56696
• 单一同位素质量: 444.11774926
• SMILES: c1(c(c2c(s1)CN(Cc1c3c(ccc1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N2O4S2/c1-3-23-30(26,27)22-20(21(25)28-2)18-11-12-24(14-19(18)29-22)13-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,23H,3,11-14H2,1-2H3
• InChIKey: ZNVXLLLTCTWLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-(naphthalen-1-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-(naphthalen-1-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-(1-naphthylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.749187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8201919
• LogD (pH = 7.4): 3.7250593
• Log P: 3.7271771
• 摩尔折射率: 118.8514 cm^3
• 极化性: 47.57381 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.87
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4