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

• ChemBase编号: 740846
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(noc1CN(C1CCOCC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N3O2/c1-18(13-7-9-19-10-8-13)11-14-16-15(17-20-14)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: HQDQBCGDEFDONY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21164621
• LogD (pH = 7.4): 1.5460056
• Log P: 2.1615727
• 摩尔折射率: 88.4304 cm^3
• 极化性: 30.091822 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -0.98
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4