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

• ChemBase编号: 487719
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1c(onc1C)CN(Cc1cc(C=C)ccc1)C
• Canonical SMILES: C=Cc1cccc(c1)CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C14H17N3O/c1-4-12-6-5-7-13(8-12)9-17(3)10-14-15-11(2)16-18-14/h4-8H,1,9-10H2,2-3H3
• InChIKey: VWVMVJDNMJWWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethenylphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [(3-ethenylphenyl)methyl](methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-vinylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9491805
• LogD (pH = 7.4): 2.9095833
• Log P: 2.957205
• 摩尔折射率: 73.4671 cm^3
• 极化性: 27.352848 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.95
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5