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

• ChemBase编号: 458593
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN(Cc1cccc2c1cccc2)C)C
• InChI: InChI=1S/C25H26N2O3/c1-17-22(26-25(30-17)19-12-13-23(28-3)24(14-19)29-4)16-27(2)15-20-10-7-9-18-8-5-6-11-21(18)20/h5-14H,15-16H2,1-4H3
• InChIKey: RMPQYHUPUZGWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: {[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: 1-[2-(3,4-dimethoxyphenyl)-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): 2.2733607
• LogD (pH = 7.4): 4.006616
• Log P: 4.5609446
• 摩尔折射率: 129.0284 cm^3
• 极化性: 47.58248 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.02
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5