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

• ChemBase编号: 414080
• 分子式: C20H26N2O5S2
• 平均质量: 438.56084
• 单一同位素质量: 438.12831394
• SMILES: c1(c(c2c(s1)CN(Cc1cc(ccc1)C)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N2O5S2/c1-14-5-4-6-15(11-14)12-22-9-7-16-17(13-22)28-20(18(16)19(23)27-3)29(24,25)21-8-10-26-2/h4-6,11,21H,7-10,12-13H2,1-3H3
• InChIKey: GILKZRXHRNFNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-methoxyethyl)sulfamoyl]-6-[(3-methylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2-methoxyethyl)sulfamoyl]-6-[(3-methylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2-methoxyethyl)amino]sulfonyl}-6-(3-methylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7167044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.371016
• LogD (pH = 7.4): 2.8852808
• Log P: 2.9382813
• 摩尔折射率: 113.7373 cm^3
• 极化性: 44.436428 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: 3.23
• LOG S: -3.22
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6