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

• ChemBase编号: 713198
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(C(=O)N2Cc3c(noc3CC2)c2cc(F)ccc2)c(ocn1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C19H18FN3O3/c1-11(2)18-17(21-10-25-18)19(24)23-7-6-15-14(9-23)16(22-26-15)12-4-3-5-13(20)8-12/h3-5,8,10-11H,6-7,9H2,1-2H3
• InChIKey: VVVMXXHQLJOYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-isopropyl-1,3-oxazole
• 别名: 3-(3-fluorophenyl)-5-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]-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): 2.6820207
• LogD (pH = 7.4): 2.682021
• Log P: 2.682021
• 摩尔折射率: 93.7452 cm^3
• 极化性: 35.618065 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3