methyl 6-(but-3-enoyl)-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 403924
• 分子式: C20H28N2O5S2
• 平均质量: 440.57672
• 单一同位素质量: 440.14396401
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(C(=O)CC=C)CC2)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CC=C)CC1CC1
• InChI: InChI=1S/C20H28N2O5S2/c1-4-6-17(23)21-11-9-15-16(13-21)28-20(18(15)19(24)27-3)29(25,26)22(10-5-2)12-14-7-8-14/h4,14H,1,5-13H2,2-3H3
• InChIKey: RULCDECHYTTWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(but-3-enoyl)-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(but-3-enoyl)-2-[cyclopropylmethyl(propyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-butenoyl)-2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-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): 2.8181868
• LogD (pH = 7.4): 2.8181868
• Log P: 2.8181868
• 摩尔折射率: 112.6945 cm^3
• 极化性: 44.104717 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.09
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6