methyl 5-{[(3-hydroxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 570836
• 分子式: C28H30N4O6
• 平均质量: 518.561
• 单一同位素质量: 518.2165347
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(O)ccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccc(c1)O)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H30N4O6/c1-36-17-24(34)31-25-23-14-20(29-15-19-5-4-6-21(33)13-19)16-30-27(23)32(26(25)28(35)38-3)12-11-18-7-9-22(37-2)10-8-18/h4-10,13-14,16,29,33H,11-12,15,17H2,1-3H3,(H,31,34)
• InChIKey: RFVHCWKPKHTPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-hydroxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-hydroxyphenyl)methyl]amino}-3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxybenzyl)amino]-3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.396515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.8232613
• LogD (pH = 7.4): 3.827259
• Log P: 3.8316894
• 摩尔折射率: 145.6742 cm^3
• 极化性: 54.647453 Å^3
• 极化表面积: 123.94 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: 8
• 质子供体: 3
• Log P: 4.03
• LOG S: -6.7
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 9