5-butyl-1-(2-methoxyphenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 418090
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CN(C(C1)CCCC)Cc1nc(oc1)C)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1Cc1coc(n1)C)c1ccccc1OC
• InChI: InChI=1S/C20H27N3O3/c1-4-5-8-17-12-23(18-9-6-7-10-19(18)25-3)20(24)13-22(17)11-16-14-26-15(2)21-16/h6-7,9-10,14,17H,4-5,8,11-13H2,1-3H3
• InChIKey: OJJIPCCWXRCWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(2-methoxyphenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 5-butyl-1-(2-methoxyphenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]piperazin-2-one
• 别名: 5-butyl-1-(2-methoxyphenyl)-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.474325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2031605
• LogD (pH = 7.4): 2.3345003
• Log P: 2.3364604
• 摩尔折射率: 99.3454 cm^3
• 极化性: 38.753433 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7