1-(3-chlorophenyl)-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 636168
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(N1CC(=O)N(CC1C)c1cc(Cl)ccc1)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H20ClN3O3/c1-4-15-17(12(3)25-20-15)18(24)21-10-16(23)22(9-11(21)2)14-7-5-6-13(19)8-14/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: AHWRBSIGCLTXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.276887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.29269
• LogD (pH = 7.4): 2.292697
• Log P: 2.292697
• 摩尔折射率: 95.4723 cm^3
• 极化性: 35.730762 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3