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

• ChemBase编号: 677153
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-10-15(6-7-18(12)23-5)19-20-17(14(3)25-19)11-22(4)13(2)16-8-9-24-21-16/h6-10,13H,11H2,1-5H3
• InChIKey: MOLJMXAXTIBCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.729606
• LogD (pH = 7.4): 3.2445602
• Log P: 3.257342
• 摩尔折射率: 106.5699 cm^3
• 极化性: 37.09149 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.77
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5