5-(2,2-diethylcyclopropanecarbonyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 611330
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c12c(noc2CCN(C(=O)C2C(C2)(CC)CC)C1)c1cc(F)ccc1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c1-3-20(4-2)11-16(20)19(24)23-9-8-17-15(12-23)18(22-25-17)13-6-5-7-14(21)10-13/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3
• InChIKey: WBDFUQYQUKVSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diethylcyclopropanecarbonyl)-3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2,2-diethylcyclopropanecarbonyl)-3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(2,2-diethylcyclopropyl)carbonyl]-3-(3-fluorophenyl)-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): 3.6690466
• LogD (pH = 7.4): 3.6690478
• Log P: 3.6690478
• 摩尔折射率: 94.2169 cm^3
• 极化性: 36.917557 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.74
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4