methyl 2-[(2-methylpropyl)sulfamoyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 604063
• 分子式: C23H28N2O6S2
• 平均质量: 492.60822
• 单一同位素质量: 492.13887863
• SMILES: c1(c(c2c(s1)CN(C(=O)c1cc(OCC=C)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC(C)C
• InChI: InChI=1S/C23H28N2O6S2/c1-5-11-31-17-8-6-7-16(12-17)21(26)25-10-9-18-19(14-25)32-23(20(18)22(27)30-4)33(28,29)24-13-15(2)3/h5-8,12,15,24H,1,9-11,13-14H2,2-4H3
• InChIKey: NLEFLZCBMZWYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methylpropyl)sulfamoyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2-methylpropyl)sulfamoyl]-6-[3-(prop-2-en-1-yloxy)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[3-(allyloxy)benzoyl]-2-[(isobutylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6662426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7629287
• LogD (pH = 7.4): 3.603576
• Log P: 3.7655427
• 摩尔折射率: 127.3518 cm^3
• 极化性: 49.355576 Å^3
• 极化表面积: 102.01 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: 4.57
• LOG S: -5.65
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7