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

• ChemBase编号: 579041
• 分子式: C22H25ClN2O4S2
• 平均质量: 481.0279
• 单一同位素质量: 480.09442697
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C/C(=C/c1ccccc1)/Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C22H25ClN2O4S2/c1-29-21(26)20-18-9-12-24(14-17(23)13-16-7-3-2-4-8-16)15-19(18)30-22(20)31(27,28)25-10-5-6-11-25/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3/b17-13-
• InChIKey: POEWBMZOQXRCAB-LGMDPLHJSA-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-(pyrrolidine-1-sulfonyl)-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-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9637303
• LogD (pH = 7.4): 4.0657487
• Log P: 4.067218
• 摩尔折射率: 125.1251 cm^3
• 极化性: 48.435238 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5