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

• ChemBase编号: 351812
• 分子式: C21H25ClN2O5S2
• 平均质量: 485.0166
• 单一同位素质量: 484.08934159
• SMILES: c1(c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O5S2/c1-28-20(25)19-17-7-8-24(12-14-4-2-5-15(22)10-14)13-18(17)30-21(19)31(26,27)23-11-16-6-3-9-29-16/h2,4-5,10,16,23H,3,6-9,11-13H2,1H3
• InChIKey: ACUDGZRAQKFBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-chlorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-chlorophenyl)methyl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-chlorobenzyl)-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: 7.706417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3397508
• LogD (pH = 7.4): 3.4575222
• Log P: 3.613699
• 摩尔折射率: 120.7121 cm^3
• 极化性: 47.54375 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: 4.02
• LOG S: -4.23
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6