methyl 3-benzamido-1-(furan-2-ylmethyl)-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 325378
• 分子式: C27H24N4O6
• 平均质量: 500.50266
• 单一同位素质量: 500.16958451
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCc1oc(cc1)CO)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC
• InChI: InChI=1S/C27H24N4O6/c1-35-27(34)24-23(30-26(33)17-6-3-2-4-7-17)22-12-18(28-14-19-9-10-21(16-32)37-19)13-29-25(22)31(24)15-20-8-5-11-36-20/h2-13,28,32H,14-16H2,1H3,(H,30,33)
• InChIKey: CZENWXGGYPGJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-1-(2-furylmethyl)-5-({[5-(hydroxymethyl)-2-furyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 138.1674 cm^3
• 极化性: 51.166588 Å^3
• 极化表面积: 131.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 13.560839
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3003948
• LogD (pH = 7.4): 3.3056378
• Log P: 3.3057053

Provided by Chembridge

• 极化表面积: 131.76 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 8
• 质子供体: 3
• Log P: 3.6
• LOG S: -6.91