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

• ChemBase编号: 490334
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(c(c2c(s1)CN(Cc1cc(c(cc1C)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-15-10-17(3)18(11-16(15)2)13-26-8-7-20-21(14-26)32-24(22(20)23(27)30-4)33(28,29)25-12-19-6-5-9-31-19/h10-11,19,25H,5-9,12-14H2,1-4H3
• InChIKey: XSIDUHOSOVJBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-[(2,4,5-trimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(oxolan-2-ylmethyl)sulfamoyl]-6-[(2,4,5-trimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-6-(2,4,5-trimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.727441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.61491
• LogD (pH = 7.4): 4.3576965
• Log P: 4.386243
• 摩尔折射率: 131.0309 cm^3
• 极化性: 50.902855 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: 4.71
• LOG S: -4.69
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6