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

• ChemBase编号: 853708
• 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)NCc1cocc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccoc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O5/c1-33-13-11-30-24(26(32)34-2)23(29-22(31)9-8-18-6-4-3-5-7-18)21-14-20(16-28-25(21)30)27-15-19-10-12-35-17-19/h3-7,10,12,14,16-17,27H,8-9,11,13,15H2,1-2H3,(H,29,31)
• InChIKey: KBQWYTLHCYHYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(furan-3-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(furan-3-ylmethyl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-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: 11.374089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8182282
• LogD (pH = 7.4): 3.8259478
• Log P: 3.8260918
• 摩尔折射率: 134.2889 cm^3
• 极化性: 50.306297 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: -6.75
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10