methyl 3-acetamido-1-ethyl-5-({[2-(furan-2-yl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 391763
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(c2occc2)cccc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1ccccc1c1ccco1
• InChI: InChI=1S/C24H24N4O4/c1-4-28-22(24(30)31-3)21(27-15(2)29)19-12-17(14-26-23(19)28)25-13-16-8-5-6-9-18(16)20-10-7-11-32-20/h5-12,14,25H,4,13H2,1-3H3,(H,27,29)
• InChIKey: RPSAHNKDRXFCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-({[2-(furan-2-yl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-({[2-(furan-2-yl)phenyl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-{[2-(2-furyl)benzyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.509738
• LogD (pH = 7.4): 3.5180502
• Log P: 3.5181932
• 摩尔折射率: 123.6848 cm^3
• 极化性: 47.272007 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.9
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6