[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine

• ChemBase编号: 590750
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: c1(c(onc1C)C)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1c(C)noc1C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H24N2O2/c1-11(16-7-6-12(2)19-16)8-9-18(5)10-15-13(3)17-20-14(15)4/h6-7,11H,8-10H2,1-5H3
• InChIKey: KLWKMIDRSALYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.26656505
• LogD (pH = 7.4): 1.4969511
• Log P: 2.5366957
• 摩尔折射率: 81.9187 cm^3
• 极化性: 30.554426 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.11
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6