methyl 6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-(oxolane-2-amido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 464542
• 分子式: C24H26N4O6S
• 平均质量: 498.55144
• 单一同位素质量: 498.15730557
• SMILES: c1(c(c2c(s1)nc(CN1CCN(C(=O)c3occc3)CC1)cc2)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCO1)ccc(n2)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C24H26N4O6S/c1-32-24(31)20-19(26-21(29)17-4-2-12-33-17)16-7-6-15(25-22(16)35-20)14-27-8-10-28(11-9-27)23(30)18-5-3-13-34-18/h3,5-7,13,17H,2,4,8-12,14H2,1H3,(H,26,29)
• InChIKey: ZLTDRUXPQSNGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-(oxolane-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-(oxolane-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[4-(2-furoyl)-1-piperazinyl]methyl}-3-[(tetrahydro-2-furanylcarbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.598702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3848898
• LogD (pH = 7.4): 2.4760623
• Log P: 2.4776227
• 摩尔折射率: 129.0091 cm^3
• 极化性: 49.17163 Å^3
• 极化表面积: 114.21 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: 8
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.97
• 极化表面积: 114.21 Å^2
• 可自由旋转的化学键: 6