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

• ChemBase编号: 680282
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCOC)c1c(C)cccc1
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H26N2O2/c1-13(2)20(10-11-21-5)12-17-15(4)22-18(19-17)16-9-7-6-8-14(16)3/h6-9,13H,10-12H2,1-5H3
• InChIKey: WELLITHSRLXGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl){[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-(2-methoxyethyl)-N-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1315732
• LogD (pH = 7.4): 2.860846
• Log P: 3.4021664
• 摩尔折射率: 100.2913 cm^3
• 极化性: 35.22952 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.18
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5