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

• ChemBase编号: 395145
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c12c(noc2CCN(C1)C(C(=O)N)C)c1ccccc1
• Canonical SMILES: NC(=O)C(N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C15H17N3O2/c1-10(15(16)19)18-8-7-13-12(9-18)14(17-20-13)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,16,19)
• InChIKey: QIAYHBBGDATSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.2032865
• Log P: 1.2832568
• 摩尔折射率: 76.5051 cm^3
• 极化性: 30.234823 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.647905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.053318433

Provided by Chembridge

• Log P: 0.72
• LOG S: -1.79
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1