1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 770651
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-17-20-15(3)18(24-17)19(23)22-10-8-21(9-11-22)13-16-7-5-6-14(2)12-16/h5-7,12H,4,8-11,13H2,1-3H3
• InChIKey: ZCDOAGACAGOGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9929992
• LogD (pH = 7.4): 2.1016774
• Log P: 2.1731155
• 摩尔折射率: 94.8797 cm^3
• 极化性: 35.881252 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.37
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4