methyl 5-[(furan-2-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 707372
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1occc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccco1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O5/c1-33-14-12-30-24(26(32)34-2)23(29-22(31)11-10-18-7-4-3-5-8-18)21-15-19(16-28-25(21)30)27-17-20-9-6-13-35-20/h3-9,13,15-16,27H,10-12,14,17H2,1-2H3,(H,29,31)
• InChIKey: DZTYJIJJUQAYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(furan-2-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(furan-2-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-furylmethyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7401943
• LogD (pH = 7.4): 3.745974
• Log P: 3.7460928
• 摩尔折射率: 134.1664 cm^3
• 极化性: 50.307007 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.89
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10