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

• ChemBase编号: 753406
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: c12c(noc1CCN(C2)CC1CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)CC1CC1
• InChI: InChI=1S/C16H16F2N2O/c17-13-4-3-11(7-14(13)18)16-12-9-20(8-10-1-2-10)6-5-15(12)21-19-16/h3-4,7,10H,1-2,5-6,8-9H2
• InChIKey: HJAVRMZUYKRFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylmethyl)-3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(cyclopropylmethyl)-3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(cyclopropylmethyl)-3-(3,4-difluorophenyl)-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): 0.3116671
• LogD (pH = 7.4): 2.0759017
• Log P: 3.109433
• 摩尔折射率: 76.4792 cm^3
• 极化性: 29.465265 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: 2.3
• LOG S: -2.27
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3