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

• ChemBase编号: 713711
• 分子式: C23H29N3O4S2
• 平均质量: 475.62406
• 单一同位素质量: 475.15994842
• SMILES: c1(c(c2c(s1)CN(CC2)C(CCc1c[nH]c2c1cccc2)C)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H29N3O4S2/c1-4-25-32(28,29)23-21(22(27)30-3)18-11-12-26(14-20(18)31-23)15(2)9-10-16-13-24-19-8-6-5-7-17(16)19/h5-8,13,15,24-25H,4,9-12,14H2,1-3H3
• InChIKey: NNGQUPCDSQHGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8234396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.591657
• LogD (pH = 7.4): 3.8671017
• Log P: 3.7722754
• 摩尔折射率: 127.2625 cm^3
• 极化性: 50.730194 Å^3
• 极化表面积: 91.5 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: 2
• Log P: 4.61
• LOG S: -4.75
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 6