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

• ChemBase编号: 401363
• 分子式: C30H34N4O6
• 平均质量: 546.61416
• 单一同位素质量: 546.24783483
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cccc(c3OC)OC)cnc2n(c1C(=O)OC)CCCc1ccccc1
• InChI: InChI=1S/C30H34N4O6/c1-37-19-25(35)33-26-23-16-22(31-17-21-13-8-14-24(38-2)28(21)39-3)18-32-29(23)34(27(26)30(36)40-4)15-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-14,16,18,31H,9,12,15,17,19H2,1-4H3,(H,33,35)
• InChIKey: FPFJGBRESOTOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dimethoxybenzyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759869
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.414006
• LogD (pH = 7.4): 4.4218683
• Log P: 4.422152
• 摩尔折射率: 154.7575 cm^3
• 极化性: 58.398674 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: 4.82
• LOG S: -7.27
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 10