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

• ChemBase编号: 378328
• 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)NCC(c1ccccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCC(c1ccccc1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C26H28N4O5/c1-17(18-8-5-4-6-9-18)15-27-19-14-20-22(29-25(31)21-10-7-12-35-21)23(26(32)34-3)30(11-13-33-2)24(20)28-16-19/h4-10,12,14,16-17,27H,11,13,15H2,1-3H3,(H,29,31)
• InChIKey: UEAOWXSJWTUZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(2-phenylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(2-phenylpropyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-(2-methoxyethyl)-5-[(2-phenylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.539847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9642208
• LogD (pH = 7.4): 3.9748242
• Log P: 3.9749928
• 摩尔折射率: 134.7406 cm^3
• 极化性: 50.217968 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.85
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 9