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

• ChemBase编号: 422633
• 分子式: C25H27N3O4S2
• 平均质量: 497.62958
• 单一同位素质量: 497.14429836
• SMILES: c1(S(=O)(=O)N(CC=C)CC=C)c(c2c(s1)CN(Cc1nc3c(cc1)cccc3)CC2)C(=O)OC
• Canonical SMILES: C=CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc2c(n1)cccc2)CC=C
• InChI: InChI=1S/C25H27N3O4S2/c1-4-13-28(14-5-2)34(30,31)25-23(24(29)32-3)20-12-15-27(17-22(20)33-25)16-19-11-10-18-8-6-7-9-21(18)26-19/h4-11H,1-2,12-17H2,3H3
• InChIKey: TXWZCWQWZDAHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-(quinolin-2-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[bis(prop-2-en-1-yl)sulfamoyl]-6-(quinolin-2-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diallylamino)sulfonyl]-6-(2-quinolinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.363886
• LogD (pH = 7.4): 4.5140734
• Log P: 4.5163674
• 摩尔折射率: 134.2738 cm^3
• 极化性: 53.569176 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 3.98
• LOG S: -3.61
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8