3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase编号: 689269
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-13-12-21(15-5-3-4-6-16(15)24-2)9-10-22(13)18(23)8-7-14-11-17(19)20-25-14/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: RQPAINHASYQSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-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): 2.6456168
• LogD (pH = 7.4): 2.6459723
• Log P: 2.6459768
• 摩尔折射率: 98.3524 cm^3
• 极化性: 36.782036 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: 2.12
• LOG S: -3.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5