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

• ChemBase编号: 418055
• 分子式: C30H34N4O6
• 平均质量: 546.61416
• 单一同位素质量: 546.24783483
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)OC)OCC)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)OCC)OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C30H34N4O6/c1-5-40-25-15-21(11-12-24(25)38-3)18-31-22-17-23-27(33-26(35)16-20-9-7-6-8-10-20)28(30(36)39-4)34(13-14-37-2)29(23)32-19-22/h6-12,15,17,19,31H,5,13-14,16,18H2,1-4H3,(H,33,35)
• InChIKey: CYRBPXJBUCAVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-ethoxy-4-methoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.2746763
• LogD (pH = 7.4): 4.2825847
• Log P: 4.282743
• 摩尔折射率: 154.8495 cm^3
• 极化性: 58.471832 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: 4.54
• LOG S: -7.74
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9