methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(4-phenoxyphenyl)methyl]amine

• ChemBase编号: 477469
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: n1c(coc1C)CN(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-15-20-17(14-22-15)13-21(2)12-16-8-10-19(11-9-16)23-18-6-4-3-5-7-18/h3-11,14H,12-13H2,1-2H3
• InChIKey: MFYQFYOYLSSGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(4-phenoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(4-phenoxyphenyl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1,3-oxazol-4-yl)-N-(4-phenoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0976744
• LogD (pH = 7.4): 3.2130706
• Log P: 3.285831
• 摩尔折射率: 90.082 cm^3
• 极化性: 35.045116 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.68
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6