3-[(4-methoxyphenyl)methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole

• ChemBase编号: 505956
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: n1c(C2(CC2)C)onc1Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)C1(C)CC1
• InChI: InChI=1S/C14H16N2O2/c1-14(7-8-14)13-15-12(16-18-13)9-10-3-5-11(17-2)6-4-10/h3-6H,7-9H2,1-2H3
• InChIKey: XJFQQXASBHPXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-(1-methylcyclopropyl)-1,2,4-oxadiazole
• 别名: 3-(4-methoxybenzyl)-5-(1-methylcyclopropyl)-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): 3.4287841
• LogD (pH = 7.4): 3.4287841
• Log P: 3.4287841
• 摩尔折射率: 68.8245 cm^3
• 极化性: 25.870646 Å^3
• 极化表面积: 48.15 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4