[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 383875
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(nocc1)C(N(Cc1c(c(c(cc1)OC)C)C)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C16H22N2O2/c1-11-12(2)16(19-5)7-6-14(11)10-18(4)13(3)15-8-9-20-17-15/h6-9,13H,10H2,1-5H3
• InChIKey: KOCWCEKMWUCLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(4-methoxy-2,3-dimethylphenyl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: (1-isoxazol-3-ylethyl)(4-methoxy-2,3-dimethylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8719603
• LogD (pH = 7.4): 3.3302765
• Log P: 3.5230687
• 摩尔折射率: 81.1726 cm^3
• 极化性: 30.83665 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.66
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5