{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 546951
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(ccc1)cccc2)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C25H26N2O2/c1-4-28-24-15-8-7-14-22(24)25-26-23(18(2)29-25)17-27(3)16-20-12-9-11-19-10-5-6-13-21(19)20/h5-15H,4,16-17H2,1-3H3
• InChIKey: VNTHSLVFWJCMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.803017
• LogD (pH = 7.4): 4.5327234
• Log P: 5.075424
• 摩尔折射率: 127.3138 cm^3
• 极化性: 46.956493 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.77
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5