N-[2-(diethylamino)ethyl]-N-ethyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 864196
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)c1noc(c1)C)CCN(CC)CC
• InChI: InChI=1S/C17H27N5O3/c1-5-21(6-2)10-11-22(7-3)16(23)9-8-15-18-19-17(24-15)14-12-13(4)25-20-14/h12H,5-11H2,1-4H3
• InChIKey: BRYJNZNTQWASCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.600619
• LogD (pH = 7.4): -1.0133641
• Log P: 0.6068182
• 摩尔折射率: 107.5194 cm^3
• 极化性: 36.5159 Å^3
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.4
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6