methyl 6-(2-methoxy-2-phenylacetyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 716856
• 分子式: C21H24N2O6S2
• 平均质量: 464.55506
• 单一同位素质量: 464.1075785
• SMILES: c1(c(c2c(s1)CN(C(=O)C(c1ccccc1)OC)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C21H24N2O6S2/c1-4-11-22-31(26,27)21-17(20(25)29-3)15-10-12-23(13-16(15)30-21)19(24)18(28-2)14-8-6-5-7-9-14/h4-9,18,22H,1,10-13H2,2-3H3
• InChIKey: ZQSIUBBOZLPHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-methoxy-2-phenylacetyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-methoxy-2-phenylacetyl)-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-[methoxy(phenyl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.654676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.58436
• LogD (pH = 7.4): 2.4216597
• Log P: 2.5870442
• 摩尔折射率: 117.2852 cm^3
• 极化性: 45.91426 Å^3
• 极化表面积: 102.01 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: 2.63
• LOG S: -2.88
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6