5-(cyclopropylmethyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 589144
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H17FN2O/c17-13-3-1-2-12(8-13)16-14-10-19(9-11-4-5-11)7-6-15(14)20-18-16/h1-3,8,11H,4-7,9-10H2
• InChIKey: NOIYBYJHAFOGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylmethyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclopropylmethyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopropylmethyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0644962
• LogD (pH = 7.4): 1.8097404
• Log P: 2.966731
• 摩尔折射率: 76.2628 cm^3
• 极化性: 29.788496 Å^3
• 极化表面积: 29.27 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: 0
• Log P: 2.45
• LOG S: -2.27
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3