3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase编号: 467372
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCc2c(onc2C)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O3/c1-14-13-22(18-7-5-6-8-19(18)25-4)11-12-23(14)20(24)10-9-17-15(2)21-26-16(17)3/h5-8,14H,9-13H2,1-4H3
• InChIKey: YSKXNUXHDFQXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3881788
• LogD (pH = 7.4): 2.3885875
• Log P: 2.3885927
• 摩尔折射率: 102.196 cm^3
• 极化性: 38.310196 Å^3
• 极化表面积: 58.81 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: 0.95
• LOG S: -4.11
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4