3-(3-chloro-1,2-oxazol-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 527387
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1onc(c1)Cl)c1ccccc1C
• InChI: InChI=1S/C18H22ClN3O2/c1-13-5-3-4-6-16(13)21-9-10-22(14(2)12-21)18(23)8-7-15-11-17(19)20-24-15/h3-6,11,14H,7-10,12H2,1-2H3
• InChIKey: GPHZZQBGLLPFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3085787
• LogD (pH = 7.4): 3.3169615
• Log P: 3.3170693
• 摩尔折射率: 96.9304 cm^3
• 极化性: 36.000835 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4