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

• ChemBase编号: 700521
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(oc(cc1)C)C(CCN(Cc1onc(c1)C)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C15H22N2O2/c1-11(15-6-5-13(3)18-15)7-8-17(4)10-14-9-12(2)16-19-14/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: HGCITQINHLDGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.38971978
• LogD (pH = 7.4): 1.3843861
• Log P: 2.2571356
• 摩尔折射率: 76.6465 cm^3
• 极化性: 28.792023 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: 2.94
• LOG S: -2.62
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6