methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 676259
• 分子式: C31H34N4O6
• 平均质量: 558.62486
• 单一同位素质量: 558.24783483
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1cc(OCCO)ccc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C31H34N4O6/c1-39-31(38)28-27(34-30(37)26-11-6-15-41-26)25-18-23(32-19-22-9-5-10-24(17-22)40-16-14-36)20-33-29(25)35(28)13-12-21-7-3-2-4-8-21/h2-5,7-10,17-18,20,26,32,36H,6,11-16,19H2,1H3,(H,34,37)
• InChIKey: FQVWPVFCUYPVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[3-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[3-(2-hydroxyethoxy)benzyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691232
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.054535
• LogD (pH = 7.4): 4.0625887
• Log P: 4.0629063
• 摩尔折射率: 157.2719 cm^3
• 极化性: 59.454742 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 4.42
• LOG S: -7.38
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 12