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

• ChemBase编号: 316961
• 分子式: C24H23ClN4O5
• 平均质量: 482.91622
• 单一同位素质量: 482.13569754
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(Cl)ccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1cccc(c1)Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C24H23ClN4O5/c1-32-10-8-29-21(24(31)33-2)20(28-23(30)19-7-4-9-34-19)18-12-17(14-27-22(18)29)26-13-15-5-3-6-16(25)11-15/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H,28,30)
• InChIKey: CSGDHAXHMYWCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.917422
• LogD (pH = 7.4): 3.9252713
• Log P: 3.9254034
• 摩尔折射率: 130.3188 cm^3
• 极化性: 48.51694 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.9
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8