methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-benzyl-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 453281
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1oc2c(c1)cccc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CC2)c2c(n1Cc1ccccc1)ncc(c2)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C29H26N4O4/c1-36-29(35)26-25(32-28(34)19-11-12-19)23-14-21(30-16-22-13-20-9-5-6-10-24(20)37-22)15-31-27(23)33(26)17-18-7-3-2-4-8-18/h2-10,13-15,19,30H,11-12,16-17H2,1H3,(H,32,34)
• InChIKey: WUPGBXZVVFSCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-benzyl-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-benzyl-3-cyclopropaneamidopyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-benzofuran-2-ylmethyl)amino]-1-benzyl-3-[(cyclopropylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.298038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.031725
• LogD (pH = 7.4): 5.0371842
• Log P: 5.0373073
• 摩尔折射率: 142.1395 cm^3
• 极化性: 54.543922 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.71
• LOG S: -9.32
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8