5-butyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 438487
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CC(=O)N(CC1CCCC)c1cc(ccc1)C)c1c(onc1C)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)C)C(=O)CN1C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-5-6-9-18-12-23(17-10-7-8-14(2)11-17)19(25)13-24(18)21(26)20-15(3)22-27-16(20)4/h7-8,10-11,18H,5-6,9,12-13H2,1-4H3
• InChIKey: LUQNATCEQRTCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(dimethyl-1,2-oxazole-4-carbonyl)-1-(3-methylphenyl)piperazin-2-one
• 别名: 5-butyl-4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9131885
• LogD (pH = 7.4): 2.9131975
• Log P: 2.9131975
• 摩尔折射率: 104.8078 cm^3
• 极化性: 39.24957 Å^3
• 极化表面积: 66.65 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: 2.49
• LOG S: -4.02
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5