benzyl({[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 509686
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H22N2O2/c1-15-18(14-22(2)13-16-9-5-4-6-10-16)21-20(24-15)17-11-7-8-12-19(17)23-3/h4-12H,13-14H2,1-3H3
• InChIKey: MSNFNPORSJPARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8559437
• LogD (pH = 7.4): 3.4392529
• Log P: 3.7291393
• 摩尔折射率: 106.115 cm^3
• 极化性: 37.535374 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: 3.2
• LOG S: -3.19
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5