5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 627515
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(noc2CCN(C(=O)C2ON=C(C2)C(C)C)C1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H21N3O3/c1-12(2)15-10-17(25-20-15)19(23)22-9-8-16-14(11-22)18(21-24-16)13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3
• InChIKey: KAJDQZHQFGFPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339531
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8558316
• LogD (pH = 7.4): 2.8591728
• Log P: 2.8592157
• 摩尔折射率: 93.4023 cm^3
• 极化性: 36.841934 Å^3
• 极化表面积: 67.93 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.75
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2