methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 486825
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(oc(c1CN(C(c1nocc1)C)C)C)c1oc(cc1)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C16H19N3O3/c1-10-5-6-15(21-10)16-17-14(12(3)22-16)9-19(4)11(2)13-7-8-20-18-13/h5-8,11H,9H2,1-4H3
• InChIKey: YDBGWHQNAGPMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-{[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6681029
• LogD (pH = 7.4): 2.1499865
• Log P: 2.1614
• 摩尔折射率: 92.6061 cm^3
• 极化性: 31.473907 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.06
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5