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

• ChemBase编号: 527072
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(ccc1)cccc2)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C26H28N2O3/c1-17-24(29-4)14-13-22(25(17)30-5)26-27-23(18(2)31-26)16-28(3)15-20-11-8-10-19-9-6-7-12-21(19)20/h6-14H,15-16H2,1-5H3
• InChIKey: JULVIHZPJJCURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7987812
• LogD (pH = 7.4): 4.529243
• Log P: 5.074366
• 摩尔折射率: 134.0696 cm^3
• 极化性: 49.35294 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.64
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5