[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amine

• ChemBase编号: 834349
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(onc1C)C)CN(Cc1cc2c(cc1C)OCO2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C16H20N2O3/c1-10-5-15-16(20-9-19-15)6-13(10)7-18(4)8-14-11(2)17-21-12(14)3/h5-6H,7-9H2,1-4H3
• InChIKey: INFYFERXEHXMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl)[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46508655
• LogD (pH = 7.4): 2.1085553
• Log P: 2.4712474
• 摩尔折射率: 81.2046 cm^3
• 极化性: 30.70979 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.81
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4