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

• ChemBase编号: 444802
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: c1(oc(cc1)C)C(CCN(Cc1nocc1)C)C
• Canonical SMILES: CN(Cc1nocc1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C14H20N2O2/c1-11(14-5-4-12(2)18-14)6-8-16(3)10-13-7-9-17-15-13/h4-5,7,9,11H,6,8,10H2,1-3H3
• InChIKey: ZVSWVUHVGCBGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.31858647
• LogD (pH = 7.4): 1.9462289
• Log P: 2.2872362
• 摩尔折射率: 71.6553 cm^3
• 极化性: 27.031687 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: 2.48
• LOG S: -2.12
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6