[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine

• ChemBase编号: 570920
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(noc1CN(C/C(=C/c1ccccc1)/C)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H21N3O/c1-13(10-14-6-4-3-5-7-14)11-20(2)12-16-18-17(19-21-16)15-8-9-15/h3-7,10,15H,8-9,11-12H2,1-2H3/b13-10+
• InChIKey: JGSHTBSNTQGYDB-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amine
• 别名: (2E)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethyl-3-phenylprop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6441596
• LogD (pH = 7.4): 3.7216365
• Log P: 3.7871687
• 摩尔折射率: 85.7806 cm^3
• 极化性: 32.154972 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.66
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6