methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 575623
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-21(12-16-18-10-11-22(16)2)13-17-19-15(20-23-17)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: QIJDFPYJGHRSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.00505
• LogD (pH = 7.4): 2.582933
• Log P: 2.602247
• 摩尔折射率: 90.2822 cm^3
• 极化性: 33.77468 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.29
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7