methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 395195
• 分子式: C28H28F2N4O4
• 平均质量: 522.5431264
• 单一同位素质量: 522.20786184
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)F)F)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H28F2N4O4/c1-37-13-12-34-26(28(36)38-2)25(33-24(35)11-9-18-6-4-3-5-7-18)21-15-20(17-32-27(21)34)31-16-19-8-10-22(29)23(30)14-19/h3-8,10,14-15,17,31H,9,11-13,16H2,1-2H3,(H,33,35)
• InChIKey: OVMXPQFEQVEXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-difluorobenzyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9631796
• LogD (pH = 7.4): 4.9711037
• Log P: 4.97125
• 摩尔折射率: 142.2083 cm^3
• 极化性: 52.790806 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.13
• LOG S: -8.49
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10