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

• ChemBase编号: 755613
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(noc2CCN(C1)C(=O)C(N)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H18FN3O2/c1-16(2,18)15(21)20-7-6-13-12(9-20)14(19-22-13)10-4-3-5-11(17)8-10/h3-5,8H,6-7,9,18H2,1-2H3
• InChIKey: IUSIQNFQFQVNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropan-1-one
• 别名: 1-[3-(3-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2899387
• LogD (pH = 7.4): 0.23769096
• Log P: 1.4904484
• 摩尔折射率: 81.1589 cm^3
• 极化性: 31.815392 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.36
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2