2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine

• ChemBase编号: 818141
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c12c(noc1CCN(C2)Cc1ncccc1C)c1c(F)cccc1
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C19H18FN3O/c1-13-5-4-9-21-17(13)12-23-10-8-18-15(11-23)19(22-24-18)14-6-2-3-7-16(14)20/h2-7,9H,8,10-12H2,1H3
• InChIKey: CWKMULDQOWLZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methylpyridine
• 别名: 3-(2-fluorophenyl)-5-[(3-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.233798
• LogD (pH = 7.4): 3.234407
• Log P: 3.2878478
• 摩尔折射率: 91.2955 cm^3
• 极化性: 35.45779 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.33
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3