{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 396334
• 分子式: C15H19ClN2O2
• 平均质量: 294.77656
• 单一同位素质量: 294.11350554
• SMILES: c1(nc(c(o1)C)CN(CCOC)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN(Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C15H19ClN2O2/c1-11-14(10-18(2)8-9-19-3)17-15(20-11)12-6-4-5-7-13(12)16/h4-7H,8-10H2,1-3H3
• InChIKey: BTXTZEQKEVPJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98047215
• LogD (pH = 7.4): 2.4917529
• Log P: 2.7194066
• 摩尔折射率: 90.8875 cm^3
• 极化性: 31.654263 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.0
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6