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

• ChemBase编号: 857405
• 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(Cc1c3c(c(cc1)OC)cccc3)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C23H26N2O5S2/c1-4-24-32(27,28)23-21(22(26)30-3)18-11-12-25(14-20(18)31-23)13-15-9-10-19(29-2)17-8-6-5-7-16(15)17/h5-10,24H,4,11-14H2,1-3H3
• InChIKey: IEJVOSMDRMVNLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7380524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8095555
• LogD (pH = 7.4): 3.5862098
• Log P: 3.6092048
• 摩尔折射率: 125.3146 cm^3
• 极化性: 50.103294 Å^3
• 极化表面积: 84.94 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: 4.3
• LOG S: -3.76
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4