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

• ChemBase编号: 554870
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1c(C)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O5S2/c1-15-6-3-4-7-16(15)13-24-10-9-18-19(14-24)30-22(20(18)21(25)28-2)31(26,27)23-12-17-8-5-11-29-17/h3-4,6-7,17,23H,5,8-14H2,1-2H3
• InChIKey: JKQHJOGGPFGFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2-methylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2-methylphenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-methylbenzyl)-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: 7.7195864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7403126
• LogD (pH = 7.4): 3.3441572
• Log P: 3.3889873
• 摩尔折射率: 120.9485 cm^3
• 极化性: 47.385426 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: 3.76
• LOG S: -3.74
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6