methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 648796
• 分子式: C32H36N4O6
• 平均质量: 572.65144
• 单一同位素质量: 572.26348489
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(cc1)OCCO)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C32H36N4O6/c1-40-32(39)29-28(35-31(38)24-13-16-41-21-24)27-18-25(33-19-23-9-11-26(12-10-23)42-17-15-37)20-34-30(27)36(29)14-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-12,18,20,24,33,37H,5,8,13-17,19,21H2,1H3,(H,35,38)
• InChIKey: GLYMJLNZGOZPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[4-(2-hydroxyethoxy)benzyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247361
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.187717
• LogD (pH = 7.4): 4.196021
• Log P: 4.1961875
• 摩尔折射率: 162.1289 cm^3
• 极化性: 61.294792 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.5
• LOG S: -7.67
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 13