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

• ChemBase编号: 449986
• 分子式: C21H28N2O5S2
• 平均质量: 452.58742
• 单一同位素质量: 452.14396401
• SMILES: c1(c(c2c(s1)CN(Cc1c(cc(cc1)C)C)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C21H28N2O5S2/c1-14-5-6-16(15(2)11-14)12-23-9-7-17-18(13-23)29-21(19(17)20(24)28-4)30(25,26)22-8-10-27-3/h5-6,11,22H,7-10,12-13H2,1-4H3
• InChIKey: WVKDZVIXSOCAPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7217946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7583034
• LogD (pH = 7.4): 3.389983
• Log P: 3.431817
• 摩尔折射率: 118.7785 cm^3
• 极化性: 46.19473 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: 3.68
• LOG S: -3.45
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6