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

• ChemBase编号: 341325
• 分子式: C29H32N4O6
• 平均质量: 532.58758
• 单一同位素质量: 532.23218476
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(c(cc1)OC)OC)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)C)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H32N4O6/c1-18(34)32-26-23-15-21(30-16-20-8-11-24(37-3)25(14-20)38-4)17-31-28(23)33(27(26)29(35)39-5)13-12-19-6-9-22(36-2)10-7-19/h6-11,14-15,17,30H,12-13,16H2,1-5H3,(H,32,34)
• InChIKey: PGHCEXHFHWNQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3,4-dimethoxybenzyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46703
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9856186
• LogD (pH = 7.4): 3.9938912
• Log P: 3.9940338
• 摩尔折射率: 150.1663 cm^3
• 极化性: 56.54158 Å^3
• 极化表面积: 112.94 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: 2
• Log P: 4.7
• LOG S: -7.05
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8