[(dimethyl-1,2-oxazol-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})methylamine

• ChemBase编号: 860230
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(c(onc1C)C)CN(Cc1cc(c(cc1)OC)COCC)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H26N2O3/c1-6-22-12-16-9-15(7-8-18(16)21-5)10-20(4)11-17-13(2)19-23-14(17)3/h7-9H,6,10-12H2,1-5H3
• InChIKey: AZCZMRYFCBFVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[3-(ethoxymethyl)-4-methoxyphenyl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[3-(ethoxymethyl)-4-methoxybenzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37697417
• LogD (pH = 7.4): 2.031023
• Log P: 2.409506
• 摩尔折射率: 93.1754 cm^3
• 极化性: 35.201847 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8