(2R)-2-amino-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethan-1-one

• ChemBase编号: 643182
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12c(noc2CCN(C(=O)[C@@H](c2ccccc2)N)C1)c1c(F)cccc1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H18FN3O2/c21-16-9-5-4-8-14(16)19-15-12-24(11-10-17(15)26-23-19)20(25)18(22)13-6-2-1-3-7-13/h1-9,18H,10-12,22H2/t18-/m1/s1
• InChIKey: TWXZHYFOOXWMOJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-amino-1-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethanone
• 别名: (1R)-2-[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25493222
• LogD (pH = 7.4): 1.9285039
• Log P: 2.4253476
• 摩尔折射率: 96.3096 cm^3
• 极化性: 37.71737 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.15
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3