methyl 5-{[(4-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 512551
• 分子式: C23H25ClN4O4
• 平均质量: 456.922
• 单一同位素质量: 456.15643298
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(Cl)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O4/c1-3-28-20(23(30)31-2)19(27-22(29)15-8-9-32-13-15)18-10-17(12-26-21(18)28)25-11-14-4-6-16(24)7-5-14/h4-7,10,12,15,25H,3,8-9,11,13H2,1-2H3,(H,27,29)
• InChIKey: VHMAKXPUFDJQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-chlorophenyl)methyl]amino}-1-ethyl-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-chlorobenzyl)amino]-1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.538589
• LogD (pH = 7.4): 3.5469432
• Log P: 3.5471103
• 摩尔折射率: 124.9582 cm^3
• 极化性: 46.846306 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.63
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6