[(2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 354764
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(nnc(o1)C)CN(Cc1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1OC)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C14H19N3O3/c1-10-15-16-13(20-10)9-17(2)8-11-6-5-7-12(18-3)14(11)19-4/h5-7H,8-9H2,1-4H3
• InChIKey: BFRVNIISANBXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (2,3-dimethoxybenzyl)methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

Provided by Chembridge

• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.56

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04924753
• LogD (pH = 7.4): 0.4915323
• Log P: 0.5014441
• 摩尔折射率: 76.833 cm^3
• 极化性: 28.89784 Å^3
• 极化表面积: 60.62 Å^2