methyl 1-benzyl-3-(furan-3-amido)-5-{[(2-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 603646
• 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)NCc1c(C)cccc1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2cocc2)c2c(n1Cc1ccccc1)ncc(c2)NCc1ccccc1C
• InChI: InChI=1S/C29H26N4O4/c1-19-8-6-7-11-21(19)15-30-23-14-24-25(32-28(34)22-12-13-37-18-22)26(29(35)36-2)33(27(24)31-16-23)17-20-9-4-3-5-10-20/h3-14,16,18,30H,15,17H2,1-2H3,(H,32,34)
• InChIKey: WSFWVJSGANFPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-3-(furan-3-amido)-5-{[(2-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-3-(furan-3-amido)-5-{[(2-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-3-(3-furoylamino)-5-[(2-methylbenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.111681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6786566
• LogD (pH = 7.4): 5.6861234
• Log P: 5.686228
• 摩尔折射率: 144.2468 cm^3
• 极化性: 53.57354 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: 5.91
• LOG S: -8.99
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8