methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 355435
• 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(C/C(=C/c1ccccc1)/Cl)CC2)C(=O)OC)S(=O)(=O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C21H25ClN2O5S2/c1-28-11-9-23-31(26,27)21-19(20(25)29-2)17-8-10-24(14-18(17)30-21)13-16(22)12-15-6-4-3-5-7-15/h3-7,12,23H,8-11,13-14H2,1-2H3/b16-12-
• InChIKey: FZMUJAGEHBDUNE-VBKFSLOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-[(2-methoxyethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-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: 7.7054005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2840765
• LogD (pH = 7.4): 3.2382011
• Log P: 3.3907685
• 摩尔折射率: 123.7309 cm^3
• 极化性: 48.04692 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: 4.28
• LOG S: -3.91
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7