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

• ChemBase编号: 721253
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(occ1CN(Cc1nnc(o1)CC)CC)C(C)C
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-5-12-16-17-13(20-12)8-18(6-2)7-11-9-19-14(15-11)10(3)4/h9-10H,5-8H2,1-4H3
• InChIKey: HWCBVKBDRCEPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1236185
• LogD (pH = 7.4): 1.2619976
• Log P: 1.2640805
• 摩尔折射率: 77.1114 cm^3
• 极化性: 28.979652 Å^3
• 极化表面积: 68.19 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: 1.74
• LOG S: -1.71
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 7