methyl 6-(2-ethylbutyl)-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 475940
• 分子式: C20H32N2O5S2
• 平均质量: 444.60848
• 单一同位素质量: 444.17526413
• SMILES: c1(c(c2c(s1)CN(CC2)CC(CC)CC)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: CCC(CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC1CCCO1)CC
• InChI: InChI=1S/C20H32N2O5S2/c1-4-14(5-2)12-22-9-8-16-17(13-22)28-20(18(16)19(23)26-3)29(24,25)21-11-15-7-6-10-27-15/h14-15,21H,4-13H2,1-3H3
• InChIKey: IRTJAHIHPQSPRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8532743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8447589
• LogD (pH = 7.4): 3.0741668
• Log P: 2.991229
• 摩尔折射率: 114.2409 cm^3
• 极化性: 45.2577 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.74
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6