[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine

• ChemBase编号: 694198
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c(noc1CC)CN(Cc1c(c(c(cc1)OC)C)C)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C16H23N3O2/c1-6-16-17-15(18-21-16)10-19(4)9-13-7-8-14(20-5)12(3)11(13)2/h7-8H,6,9-10H2,1-5H3
• InChIKey: SDXXJRQHPYGEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• IUPAC传统名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4-methoxy-2,3-dimethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0705895
• LogD (pH = 7.4): 3.570212
• Log P: 3.5823436
• 摩尔折射率: 84.9533 cm^3
• 极化性: 31.72801 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.62
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6