2-amino-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 520940
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12c(noc1CCN(C2)C(=O)CN)c1ccccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C14H15N3O2/c15-8-13(18)17-7-6-12-11(9-17)14(16-19-12)10-4-2-1-3-5-10/h1-5H,6-9,15H2
• InChIKey: QYFZIBYCVCCEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-amino-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 2-oxo-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1414502
• LogD (pH = 7.4): -0.45732087
• Log P: 0.34621632
• 摩尔折射率: 71.7353 cm^3
• 极化性: 28.469603 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.41
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2