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

• ChemBase编号: 732236
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: n1c(noc1CN(Cc1nc(c[nH]1)C)CC)C(C)C
• Canonical SMILES: CCN(Cc1[nH]cc(n1)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C13H21N5O/c1-5-18(7-11-14-6-10(4)15-11)8-12-16-13(9(2)3)17-19-12/h6,9H,5,7-8H2,1-4H3,(H,14,15)
• InChIKey: HXNAJDKWDDPWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1955326
• LogD (pH = 7.4): 1.8551714
• Log P: 1.876447
• 摩尔折射率: 74.6041 cm^3
• 极化性: 27.959227 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.57
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6