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

• ChemBase编号: 560885
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c12c(noc2CCN(C1)C(=O)Cc1cn(cc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C19H18FN3O2/c1-22-7-5-13(11-22)9-18(24)23-8-6-17-16(12-23)19(21-25-17)14-3-2-4-15(20)10-14/h2-5,7,10-11H,6,8-9,12H2,1H3
• InChIKey: BXJUWCKWZPASKE-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-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 3-(3-fluorophenyl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.550948
• LogD (pH = 7.4): 2.5509481
• Log P: 2.5509481
• 摩尔折射率: 92.9694 cm^3
• 极化性: 35.662468 Å^3
• 极化表面积: 51.27 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: 3.47
• LOG S: -4.49
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3