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

• ChemBase编号: 537988
• 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(CC(c1ccccc1)C)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C21H28N2O5S2/c1-15(16-7-5-4-6-8-16)13-23-11-9-17-18(14-23)29-21(19(17)20(24)28-3)30(25,26)22-10-12-27-2/h4-8,15,22H,9-14H2,1-3H3
• InChIKey: SYEWLNKCFVZMIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8750134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5539973
• LogD (pH = 7.4): 2.827009
• Log P: 2.7290077
• 摩尔折射率: 117.9227 cm^3
• 极化性: 46.271397 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.6
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7