[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 325305
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(onc1Cc1ccccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H21N5O/c1-21(9-8-15-11-18-22(2)12-15)13-17-19-16(20-23-17)10-14-6-4-3-5-7-14/h3-7,11-12H,8-10,13H2,1-2H3
• InChIKey: XNYBUWSZMYLZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0512714
• LogD (pH = 7.4): 2.410047
• Log P: 2.5529878
• 摩尔折射率: 102.1611 cm^3
• 极化性: 33.766167 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: 1.15
• LOG S: -2.61
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7