methyl 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 351831
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(c(c2c(s1)CN(C/C(=C/c1ccccc1)/C)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H30N2O5S2/c1-17(13-18-7-4-3-5-8-18)15-26-11-10-20-21(16-26)32-24(22(20)23(27)30-2)33(28,29)25-14-19-9-6-12-31-19/h3-5,7-8,13,19,25H,6,9-12,14-16H2,1-2H3/b17-13+
• InChIKey: PIIFJXDTGIAEPL-GHRIWEEISA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-2-[(oxolan-2-ylmethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-2-{[(tetrahydro-2-furanylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7172184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1383386
• LogD (pH = 7.4): 3.6880608
• Log P: 3.7380726
• 摩尔折射率: 130.5079 cm^3
• 极化性: 50.95639 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: 4.7
• LOG S: -4.57
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7