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

• ChemBase编号: 494909
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1occc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1ccco1
• InChI: InChI=1S/C26H26N4O5/c1-33-26(32)23-22(29-25(31)17-7-3-2-4-8-17)21-13-18(27-15-19-9-5-11-34-19)14-28-24(21)30(23)16-20-10-6-12-35-20/h2-5,7-9,11,13-14,20,27H,6,10,12,15-16H2,1H3,(H,29,31)
• InChIKey: OTZYKGIXUVVIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(furan-2-ylmethyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(furan-2-ylmethyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(2-furylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7811058
• LogD (pH = 7.4): 3.7868495
• Log P: 3.7869234
• 摩尔折射率: 132.7252 cm^3
• 极化性: 49.560635 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.94
• LOG S: -6.86
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8