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

• ChemBase编号: 760306
• 分子式: C19H28N2O5S2
• 平均质量: 428.56602
• 单一同位素质量: 428.14396401
• SMILES: c1(c(c2c(s1)CN(C/C(=C/C)/C)CC2)C(=O)OC)S(=O)(=O)NCC1OCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCO1)C/C(=C/C)/C
• InChI: InChI=1S/C19H28N2O5S2/c1-4-13(2)11-21-8-7-15-16(12-21)27-19(17(15)18(22)25-3)28(23,24)20-10-14-6-5-9-26-14/h4,14,20H,5-12H2,1-3H3/b13-4+
• InChIKey: LLQCNYOYFDGRNS-YIXHJXPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2E)-2-methylbut-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-methylbut-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-2-buten-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: 7.711546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1027856
• LogD (pH = 7.4): 2.4813266
• Log P: 2.5443144
• 摩尔折射率: 110.4129 cm^3
• 极化性: 43.179005 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.36
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6