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

• ChemBase编号: 367046
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-19(14-22(2)13-16-7-5-4-6-8-16)21-20(24-15)17-9-11-18(23-3)12-10-17/h4-12H,13-14H2,1-3H3
• InChIKey: PJGRRMBKVDOZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[2-(4-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): 1.8378211
• LogD (pH = 7.4): 3.4299934
• Log P: 3.7291393
• 摩尔折射率: 106.115 cm^3
• 极化性: 37.52822 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: 3.76
• LOG S: -3.14
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5