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

• ChemBase编号: 697496
• 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)COC)cc(NCc1cc(OC)ccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccc(c1)OC)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C29H32N4O6/c1-36-18-25(34)32-26-24-15-21(30-16-20-6-5-7-23(14-20)38-3)17-31-28(24)33(27(26)29(35)39-4)13-12-19-8-10-22(37-2)11-9-19/h5-11,14-15,17,30H,12-13,16,18H2,1-4H3,(H,32,34)
• InChIKey: KMYFOAFBGHYSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.759666
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9692078
• LogD (pH = 7.4): 3.9772966
• Log P: 3.9775834
• 摩尔折射率: 150.1565 cm^3
• 极化性: 56.556328 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.77
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9