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

• ChemBase编号: 591152
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(noc1CN(C1CCOCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(C1CCOCC1)C
• InChI: InChI=1S/C16H21N3O3/c1-19(13-7-9-21-10-8-13)11-15-17-16(18-22-15)12-3-5-14(20-2)6-4-12/h3-6,13H,7-11H2,1-2H3
• InChIKey: MKEKGJLTDFJSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40807343
• LogD (pH = 7.4): 1.3496459
• Log P: 1.9654884
• 摩尔折射率: 94.8936 cm^3
• 极化性: 32.612865 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.75
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4