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

• ChemBase编号: 383133
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(onc1COc1ccccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)COc1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C17H23N3O3/c1-20(11-14-7-9-21-10-8-14)12-17-18-16(19-23-17)13-22-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: ZFYUHGDVLLODMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2130627
• LogD (pH = 7.4): 1.8650669
• Log P: 2.2346568
• 摩尔折射率: 88.4238 cm^3
• 极化性: 33.77861 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: 1.27
• LOG S: -1.24
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7