{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 673212
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CN(CC1OCCCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C17H23N3O3/c1-20(11-15-5-3-4-10-22-15)12-16-18-17(19-23-16)13-6-8-14(21-2)9-7-13/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: LTDVHNUNSCONMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3152719
• LogD (pH = 7.4): 2.653456
• Log P: 2.7882159
• 摩尔折射率: 99.2738 cm^3
• 极化性: 34.45219 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.5
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5