[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 407593
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(nocc1)C(N(CC(CN1CCOCC1)(C)C)C)C
• Canonical SMILES: CC(c1ccon1)N(CC(CN1CCOCC1)(C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-13(14-5-8-20-16-14)17(4)11-15(2,3)12-18-6-9-19-10-7-18/h5,8,13H,6-7,9-12H2,1-4H3
• InChIKey: AMYJPDQAQBMCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)(1-isoxazol-3-ylethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1555164
• LogD (pH = 7.4): 0.99894875
• Log P: 1.761203
• 摩尔折射率: 80.7327 cm^3
• 极化性: 31.422102 Å^3
• 极化表面积: 41.74 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: 0.86
• LOG S: -0.98
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6