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

• ChemBase编号: 624891
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C21H24N4O4/c1-15-12-18(24-29-15)21-23-22-19(28-21)9-10-20(26)25-11-5-8-17(13-25)27-14-16-6-3-2-4-7-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3
• InChIKey: DWWPCUJZORMQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)piperidin-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-[3-(benzyloxy)piperidin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-(benzyloxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6608119
• LogD (pH = 7.4): 1.660812
• Log P: 1.660812
• 摩尔折射率: 118.1218 cm^3
• 极化性: 40.862057 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -3.98
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7