3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 624363
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: n1c(noc1COc1c(F)cccc1OC)CC1CC1
• Canonical SMILES: COc1cccc(c1OCc1onc(n1)CC1CC1)F
• InChI: InChI=1S/C14H15FN2O3/c1-18-11-4-2-3-10(15)14(11)19-8-13-16-12(17-20-13)7-9-5-6-9/h2-4,9H,5-8H2,1H3
• InChIKey: ZXOZXTMCRHPTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(2-fluoro-6-methoxyphenoxymethyl)-1,2,4-oxadiazole
• 别名: 3-(cyclopropylmethyl)-5-[(2-fluoro-6-methoxyphenoxy)methyl]-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): 2.8593712
• LogD (pH = 7.4): 2.8593712
• Log P: 2.8593712
• 摩尔折射率: 70.3552 cm^3
• 极化性: 26.396555 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.08
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6