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

• ChemBase编号: 588341
• 分子式: C21H25FN2O5S2
• 平均质量: 468.5620032
• 单一同位素质量: 468.11889213
• SMILES: c1(S(=O)(=O)Nc2cc(F)ccc2)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)F)C(=O)CCC(C)C
• InChI: InChI=1S/C21H25FN2O5S2/c1-13(2)7-8-18(25)24-10-9-16-17(12-24)30-21(19(16)20(26)29-3)31(27,28)23-15-6-4-5-14(22)11-15/h4-6,11,13,23H,7-10,12H2,1-3H3
• InChIKey: MYYBDBMRPWDQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-fluorophenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3-fluorophenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-fluorophenyl)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: 5.6175017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5608304
• LogD (pH = 7.4): 2.8794758
• Log P: 3.7708392
• 摩尔折射率: 115.6827 cm^3
• 极化性: 45.17419 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: 3.49
• LOG S: -4.74
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5