3-(naphthalen-1-yl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole

• ChemBase编号: 503224
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(C2ON=C(C2)C(C)C)onc1c1c2c(ccc1)cccc2
• Canonical SMILES: CC(C1=NOC(C1)c1onc(n1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H17N3O2/c1-11(2)15-10-16(22-20-15)18-19-17(21-23-18)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,16H,10H2,1-2H3
• InChIKey: MFUAOMRVWKYFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(naphthalen-1-yl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-3-(naphthalen-1-yl)-1,2,4-oxadiazole
• 别名: 5-(3-isopropyl-4,5-dihydro-5-isoxazolyl)-3-(1-naphthyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0929646
• LogD (pH = 7.4): 5.1116834
• Log P: 5.1119275
• 摩尔折射率: 98.0028 cm^3
• 极化性: 34.97255 Å^3
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.32
• 极化表面积: 60.51 Å^2
• 可自由旋转的化学键: 3