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

• ChemBase编号: 490479
• 分子式: C33H38N4O6
• 平均质量: 586.67802
• 单一同位素质量: 586.27913496
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cc(c(cc1)OC)OCC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCOc1cc(CNc2cnc3c(c2)c(NC(=O)C2CCOC2)c(n3CCCc2ccccc2)C(=O)OC)ccc1OC
• InChI: InChI=1S/C33H38N4O6/c1-4-43-28-17-23(12-13-27(28)40-2)19-34-25-18-26-29(36-32(38)24-14-16-42-21-24)30(33(39)41-3)37(31(26)35-20-25)15-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-13,17-18,20,24,34H,4,8,11,14-16,19,21H2,1-3H3,(H,36,38)
• InChIKey: MAPHPKTUOXIPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-ethoxy-4-methoxybenzyl)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: 11.247421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.0769663
• LogD (pH = 7.4): 5.08526
• Log P: 5.0854263
• 摩尔折射率: 167.0484 cm^3
• 极化性: 63.191322 Å^3
• 极化表面积: 112.94 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: 2
• Log P: 5.64
• LOG S: -8.37
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10