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

• ChemBase编号: 682368
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1c(noc1CN(CCC1OCCCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C18H25N3O3/c1-21(11-10-16-5-3-4-12-23-16)13-17-19-18(20-24-17)14-6-8-15(22-2)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: UMEXASRKXFGCSB-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)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8149784
• LogD (pH = 7.4): 2.4768596
• Log P: 2.8612714
• 摩尔折射率: 104.1392 cm^3
• 极化性: 36.292206 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.14
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6