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

• ChemBase编号: 490405
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCc1oc(cc1)CC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCc1ccc(o1)CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC
• InChI: InChI=1S/C28H26N4O5/c1-3-20-11-12-21(37-20)16-29-19-14-23-24(31-27(33)18-8-5-4-6-9-18)25(28(34)35-2)32(26(23)30-15-19)17-22-10-7-13-36-22/h4-15,29H,3,16-17H2,1-2H3,(H,31,33)
• InChIKey: PKCDLDBDKWDPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.869827
• LogD (pH = 7.4): 4.87507
• Log P: 4.875138
• 摩尔折射率: 141.1477 cm^3
• 极化性: 52.290913 Å^3
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.67
• LOG S: -8.14
• 极化表面积: 111.53 Å^2
• 可自由旋转的化学键: 8