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

• ChemBase编号: 482667
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H](Cc1nc[nH]c1)N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C18H18FN5O2/c19-12-3-1-2-11(6-12)17-14-9-24(5-4-16(14)26-23-17)18(25)15(20)7-13-8-21-10-22-13/h1-3,6,8,10,15H,4-5,7,9,20H2,(H,21,22)/t15-/m0/s1
• InChIKey: OYQIJEFOYHEQLP-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.059697
• LogD (pH = 7.4): 0.04786972
• Log P: 0.6253623
• 摩尔折射率: 93.4416 cm^3
• 极化性: 36.398 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 4