5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 661157
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c12c(noc2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C18H18FN3O3/c1-11-9-18(2,25-20-11)17(23)22-8-7-15-13(10-22)16(21-24-15)12-5-3-4-6-14(12)19/h3-6H,7-10H2,1-2H3
• InChIKey: XRQVOJOMSAOMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-4H-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1895285
• LogD (pH = 7.4): 2.191141
• Log P: 2.1911614
• 摩尔折射率: 89.1306 cm^3
• 极化性: 34.70026 Å^3
• 极化表面积: 67.93 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2