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

• ChemBase编号: 507840
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12c(noc2CCN(C(=O)C(n2cncc2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C(n1cncc1)C
• InChI: InChI=1S/C18H17FN4O2/c1-12(23-8-6-20-11-23)18(24)22-7-5-16-15(10-22)17(21-25-16)13-3-2-4-14(19)9-13/h2-4,6,8-9,11-12H,5,7,10H2,1H3
• InChIKey: HMJOVSFKOHWXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(imidazol-1-yl)propan-1-one
• 别名: 3-(3-fluorophenyl)-5-[2-(1H-imidazol-1-yl)propanoyl]-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): 1.2414075
• LogD (pH = 7.4): 1.705354
• Log P: 1.7615932
• 摩尔折射率: 90.4363 cm^3
• 极化性: 34.868534 Å^3
• 极化表面积: 64.16 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: 1.22
• LOG S: -2.72
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3