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

• ChemBase编号: 356865
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cc(ccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCc1cccc(c1)C
• InChI: InChI=1S/C31H34N4O4/c1-21-8-6-11-23(16-21)18-32-25-17-26-27(34-30(36)24-13-15-39-20-24)28(31(37)38-2)35(29(26)33-19-25)14-7-12-22-9-4-3-5-10-22/h3-6,8-11,16-17,19,24,32H,7,12-15,18,20H2,1-2H3,(H,34,36)
• InChIKey: JOJDOGRIDBFKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-methylphenyl)methyl]amino}-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methylbenzyl)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): 5.5489125
• LogD (pH = 7.4): 5.5572157
• Log P: 5.557382
• 摩尔折射率: 154.4146 cm^3
• 极化性: 58.071636 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.96
• LOG S: -8.52
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10