{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 646098
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: n1c(cco1)CN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1ccon1)C
• InChI: InChI=1S/C15H20N2O3/c1-17(10-14-6-7-20-16-14)9-12-4-5-15(19-3)13(8-12)11-18-2/h4-8H,9-11H2,1-3H3
• InChIKey: MBOSFSMCBIGEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (isoxazol-3-ylmethyl)[4-methoxy-3-(methoxymethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6520765
• LogD (pH = 7.4): 1.736392
• Log P: 1.8032385
• 摩尔折射率: 78.1634 cm^3
• 极化性: 29.838833 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.37
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7