5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 474526
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1c(oc(c1Cc1nc(no1)C1COCC1)C)c1ccccc1
• Canonical SMILES: Cc1oc(nc1Cc1onc(n1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C17H17N3O3/c1-11-14(18-17(22-11)12-5-3-2-4-6-12)9-15-19-16(20-23-15)13-7-8-21-10-13/h2-6,13H,7-10H2,1H3
• InChIKey: XMOHPJGHFAUUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3-(tetrahydrofuran-3-yl)-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): 2.9448235
• LogD (pH = 7.4): 2.9448311
• Log P: 2.9448311
• 摩尔折射率: 95.0455 cm^3
• 极化性: 32.082954 Å^3
• 极化表面积: 74.18 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: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.11
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 4