methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 717819
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)CCC(C)C
• InChI: InChI=1S/C23H30N2O5S2/c1-14(2)6-7-20(26)25-9-8-18-19(13-25)31-23(21(18)22(27)30-5)32(28,29)24-17-11-15(3)10-16(4)12-17/h10-12,14,24H,6-9,13H2,1-5H3
• InChIKey: ZXOQAZBLAKONRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4708
• LogD (pH = 7.4): 3.7727127
• Log P: 4.65498
• 摩尔折射率: 125.5487 cm^3
• 极化性: 48.948246 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.19
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5