methyl 3-acetamido-5-[(furan-3-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 547939
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cocc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NCc1cocc1
• InChI: InChI=1S/C26H25N5O4/c1-16(32)30-23-21-11-19(27-12-17-8-10-35-15-17)14-29-25(21)31(24(23)26(33)34-2)9-7-18-13-28-22-6-4-3-5-20(18)22/h3-6,8,10-11,13-15,27-28H,7,9,12H2,1-2H3,(H,30,32)
• InChIKey: TZOXCZTXNZQDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-[(furan-3-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-[(furan-3-ylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(3-furylmethyl)amino]-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.697857
• LogD (pH = 7.4): 3.7059152
• Log P: 3.706055
• 摩尔折射率: 134.3766 cm^3
• 极化性: 51.037666 Å^3
• 极化表面积: 114.18 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: 3
• Log P: 4.29
• LOG S: -6.86
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 8