5-(3-tert-butylphenoxymethyl)-3-(cyclopropylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 606910
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1c(noc1COc1cc(C(C)(C)C)ccc1)CC1CC1
• Canonical SMILES: CC(c1cccc(c1)OCc1onc(n1)CC1CC1)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-17(2,3)13-5-4-6-14(10-13)20-11-16-18-15(19-21-16)9-12-7-8-12/h4-6,10,12H,7-9,11H2,1-3H3
• InChIKey: XLSFEIPIFMWTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-tert-butylphenoxymethyl)-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-tert-butylphenoxymethyl)-3-(cyclopropylmethyl)-1,2,4-oxadiazole
• 别名: 5-[(3-tert-butylphenoxy)methyl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.497645
• LogD (pH = 7.4): 4.497645
• Log P: 4.497645
• 摩尔折射率: 82.3415 cm^3
• 极化性: 31.390186 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.68
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 6