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

• ChemBase编号: 507271
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1cc(O)ccc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccc(c1)O)cn2)CCCc1ccccc1
• InChI: InChI=1S/C28H30N4O5/c1-36-18-24(34)31-25-23-15-21(29-16-20-10-6-12-22(33)14-20)17-30-27(23)32(26(25)28(35)37-2)13-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,14-15,17,29,33H,7,11,13,16,18H2,1-2H3,(H,31,34)
• InChIKey: IEQAEISLNYCMGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396523
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4254456
• LogD (pH = 7.4): 4.429498
• Log P: 4.4339294
• 摩尔折射率: 143.812 cm^3
• 极化性: 53.960636 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 4.49
• LOG S: -7.32
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 10