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

• ChemBase编号: 344564
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)CC)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H30N2O5S2/c1-3-16-6-8-17(9-7-16)14-25-11-10-19-20(15-25)31-23(21(19)22(26)29-2)32(27,28)24-13-18-5-4-12-30-18/h6-9,18,24H,3-5,10-15H2,1-2H3
• InChIKey: MZWGWOZXBNNMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-ethylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-ethylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-ethylbenzyl)-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: 7.7129207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3729377
• LogD (pH = 7.4): 3.8001661
• Log P: 3.859933
• 摩尔折射率: 125.5495 cm^3
• 极化性: 49.217987 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.61
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6