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

• ChemBase编号: 503722
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(nc(c(o1)C)CN(C(c1nocc1)C)C)c1cocc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccoc1)C)c1ccon1
• InChI: InChI=1S/C15H17N3O3/c1-10(13-5-7-20-17-13)18(3)8-14-11(2)21-15(16-14)12-4-6-19-9-12/h4-7,9-10H,8H2,1-3H3
• InChIKey: MYMZLCNXEGYCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5280107
• LogD (pH = 7.4): 2.029621
• Log P: 2.0418377
• 摩尔折射率: 87.5789 cm^3
• 极化性: 29.708263 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: 1.2
• LOG S: -1.09
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5