1-(2-ethylpiperidin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 574714
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-12-6-4-5-9-20(12)15(21)8-7-14-17-18-16(22-14)13-10-11(2)23-19-13/h10,12H,3-9H2,1-2H3
• InChIKey: BSSWKAPVUPDRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpiperidin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(2-ethylpiperidin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-ethyl-1-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3072131
• LogD (pH = 7.4): 1.3072134
• Log P: 1.3072134
• 摩尔折射率: 96.3393 cm^3
• 极化性: 32.436096 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.004
• LOG S: -3.35
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4