methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 719893
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N(CC(=C)C)CC)c(c2c(s1)CN(Cc1cc(O)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)O)CC(=C)C
• InChI: InChI=1S/C22H28N2O5S2/c1-5-24(12-15(2)3)31(27,28)22-20(21(26)29-4)18-9-10-23(14-19(18)30-22)13-16-7-6-8-17(25)11-16/h6-8,11,25H,2,5,9-10,12-14H2,1,3-4H3
• InChIKey: UQVNRZYEIVCPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[ethyl(2-methylprop-2-en-1-yl)sulfamoyl]-6-[(3-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[ethyl(2-methyl-2-propen-1-yl)amino]sulfonyl}-6-(3-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.416147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5555933
• LogD (pH = 7.4): 3.8333464
• Log P: 3.842595
• 摩尔折射率: 122.7235 cm^3
• 极化性: 47.845707 Å^3
• 极化表面积: 87.15 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: 3.58
• LOG S: -3.41
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6