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

• ChemBase编号: 499498
• 分子式: C20H23FN2O5S2
• 平均质量: 454.5354232
• 单一同位素质量: 454.10324207
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC)CC2)C(=O)OC)S(=O)(=O)NCc1cc(F)ccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O5S2/c1-3-5-17(24)23-9-8-15-16(12-23)29-20(18(15)19(25)28-2)30(26,27)22-11-13-6-4-7-14(21)10-13/h4,6-7,10,22H,3,5,8-9,11-12H2,1-2H3
• InChIKey: IYXHCWITQPFOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.10307
• LogD (pH = 7.4): 2.9398115
• Log P: 3.105766
• 摩尔折射率: 111.3681 cm^3
• 极化性: 43.352173 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.73
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4