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

• ChemBase编号: 327792
• 分子式: C19H19ClN2O
• 平均质量: 326.81996
• 单一同位素质量: 326.11859092
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C19H19ClN2O/c1-14-18(13-22(2)12-15-8-4-3-5-9-15)21-19(23-14)16-10-6-7-11-17(16)20/h3-11H,12-13H2,1-2H3
• InChIKey: VWBMIVVZAPFVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6148705
• LogD (pH = 7.4): 4.1995573
• Log P: 4.490855
• 摩尔折射率: 104.4566 cm^3
• 极化性: 36.880676 Å^3
• 极化表面积: 29.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.8
• 极化表面积: 29.27 Å^2