2-phenyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrrole

• ChemBase编号: 474251
• 分子式: C23H19N3O2
• 平均质量: 369.41586
• 单一同位素质量: 369.14772686
• SMILES: c12c(noc2CCN(C(=O)c2[nH]c(cc2)c2ccccc2)C1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C23H19N3O2/c27-23(20-12-11-19(24-20)16-7-3-1-4-8-16)26-14-13-21-18(15-26)22(25-28-21)17-9-5-2-6-10-17/h1-12,24H,13-15H2
• InChIKey: DTUYHXKJCPXLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrrole
• IUPAC传统名: 2-phenyl-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrrole
• 别名: 3-phenyl-5-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.482048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.691632
• LogD (pH = 7.4): 3.6916292
• Log P: 3.6916323
• 摩尔折射率: 108.6961 cm^3
• 极化性: 43.183804 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3