[(1-methyl-1H-imidazol-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 737950
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1CN(Cc1n(ccn1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-3-10-22(12-15-18-9-11-21(15)2)13-16-19-17(20-23-16)14-7-5-4-6-8-14/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: GDQWQEPTKKVAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.346815
• LogD (pH = 7.4): 2.9305036
• Log P: 2.9500778
• 摩尔折射率: 100.9087 cm^3
• 极化性: 34.37349 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7