4-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)morpholine

• ChemBase编号: 531163
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1c(noc1c1cc(oc1)CN1CCOCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H19N3O3/c1-13-4-2-3-5-16(13)17-19-18(24-20-17)14-10-15(23-12-14)11-21-6-8-22-9-7-21/h2-5,10,12H,6-9,11H2,1H3
• InChIKey: ACVAOYKZBJCEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)morpholine
• 别名: 4-({4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5958917
• LogD (pH = 7.4): 3.3670359
• Log P: 3.395111
• 摩尔折射率: 112.2361 cm^3
• 极化性: 35.329 Å^3
• 极化表面积: 64.53 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: 2.73
• LOG S: -2.9
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4