1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 679306
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(CC(=O)N2CCC(c3n(ccn3)CC)CC2)c(oc1c1ccccc1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-3-25-14-11-23-21(25)17-9-12-26(13-10-17)20(27)15-19-16(2)28-22(24-19)18-7-5-4-6-8-18/h4-8,11,14,17H,3,9-10,12-13,15H2,1-2H3
• InChIKey: NRLUDNGWVUAHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9757451
• LogD (pH = 7.4): 2.627457
• Log P: 2.6582577
• 摩尔折射率: 118.4069 cm^3
• 极化性: 41.724613 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5