methyl 3-(furan-2-amido)-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 462490
• 分子式: C28H32N4O6
• 平均质量: 520.57688
• 单一同位素质量: 520.23218476
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1ccc(cc1)OCCO)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C28H32N4O6/c1-18(2)10-11-32-25(28(35)36-3)24(31-27(34)23-5-4-13-38-23)22-15-20(17-30-26(22)32)29-16-19-6-8-21(9-7-19)37-14-12-33/h4-9,13,15,17-18,29,33H,10-12,14,16H2,1-3H3,(H,31,34)
• InChIKey: SMPUOOFMFXCDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-{[4-(2-hydroxyethoxy)benzyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.550922
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.123101
• LogD (pH = 7.4): 4.1313424
• Log P: 4.1314793
• 摩尔折射率: 145.6482 cm^3
• 极化性: 54.58887 Å^3
• 极化表面积: 127.85 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: 3
• Log P: 4.72
• LOG S: -7.23
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 11