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

• ChemBase编号: 563803
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(c(oc1c1occc1)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccco1)C)c1ccon1
• InChI: InChI=1S/C15H17N3O3/c1-10(12-6-8-20-17-12)18(3)9-13-11(2)21-15(16-13)14-5-4-7-19-14/h4-8,10H,9H2,1-3H3
• InChIKey: AROXVQQXKFQUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(2-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): 1.4706409
• LogD (pH = 7.4): 1.9505051
• Log P: 1.9618387
• 摩尔折射率: 87.4564 cm^3
• 极化性: 29.714478 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: 1.41
• LOG S: -1.22
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5