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

• ChemBase编号: 568665
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NCC(C)(C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccco2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C26H28N4O4/c1-26(2,3)16-28-18-13-20-21(29-24(31)17-9-6-5-7-10-17)22(25(32)33-4)30(23(20)27-14-18)15-19-11-8-12-34-19/h5-14,28H,15-16H2,1-4H3,(H,29,31)
• InChIKey: ZSUJMMWGYYWHFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9805837
• LogD (pH = 7.4): 4.99051
• Log P: 4.9906383
• 摩尔折射率: 132.6128 cm^3
• 极化性: 49.582344 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 5.87
• LOG S: -7.5
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8