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

• ChemBase编号: 777333
• 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)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@@H](c1ccccc1)N
• InChI: InChI=1S/C20H18FN3O2/c21-15-8-4-7-14(11-15)19-16-12-24(10-9-17(16)26-23-19)20(25)18(22)13-5-2-1-3-6-13/h1-8,11,18H,9-10,12,22H2/t18-/m1/s1
• InChIKey: WNOAGVXOZTVSEJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[3-(3-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-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethanone
• 别名: (1R)-2-[3-(3-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): 0.2549321
• LogD (pH = 7.4): 1.9285039
• Log P: 2.4253476
• 摩尔折射率: 96.3096 cm^3
• 极化性: 37.711525 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: 2.32
• LOG S: -3.74
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 3