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

• ChemBase编号: 469554
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)CN(Cc2nc(oc2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H19N3O3/c1-12-17-13(11-22-12)9-18-7-8-19(16(20)10-18)14-3-5-15(21-2)6-4-14/h3-6,11H,7-10H2,1-2H3
• InChIKey: HNGJYIRNGRFEQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.536783
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47225365
• LogD (pH = 7.4): 0.50775373
• Log P: 0.5082257
• 摩尔折射率: 81.2006 cm^3
• 极化性: 31.40059 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4