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

• ChemBase编号: 453488
• 分子式: C32H36N4O4
• 平均质量: 540.65264
• 单一同位素质量: 540.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(cc1)CC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C32H36N4O4/c1-3-22-11-13-24(14-12-22)19-33-26-18-27-28(35-31(37)25-15-17-40-21-25)29(32(38)39-2)36(30(27)34-20-26)16-7-10-23-8-5-4-6-9-23/h4-6,8-9,11-14,18,20,25,33H,3,7,10,15-17,19,21H2,1-2H3,(H,35,37)
• InChIKey: PMQUYBAQGQVICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-ethylbenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.99348
• LogD (pH = 7.4): 6.0017843
• Log P: 6.0019507
• 摩尔折射率: 159.0156 cm^3
• 极化性: 59.912903 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.49
• LOG S: -8.88
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10