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

• ChemBase编号: 491342
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1CN(CCC1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-20(10-7-14-8-11-21-12-9-14)13-16-18-17(19-22-16)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: HPOISIWTCMNLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66520995
• LogD (pH = 7.4): 2.3999937
• Log P: 2.9371264
• 摩尔折射率: 97.9264 cm^3
• 极化性: 33.775772 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.88
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6