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

• ChemBase编号: 386956
• 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(Cc1c(cc(cc1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H30N2O5S2/c1-15-6-7-17(16(2)11-15)13-25-9-8-19-20(14-25)31-23(21(19)22(26)29-3)32(27,28)24-12-18-5-4-10-30-18/h6-7,11,18,24H,4-5,8-10,12-14H2,1-3H3
• InChIKey: VPHAXIUEMCIDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2,4-dimethylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2,4-dimethylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,4-dimethylbenzyl)-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: 7.720925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.223903
• LogD (pH = 7.4): 3.8552983
• Log P: 3.8972576
• 摩尔折射率: 125.9897 cm^3
• 极化性: 49.144104 Å^3
• 极化表面积: 84.94 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: 7
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.27
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6