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

• ChemBase编号: 782491
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CN(Cc2nc(oc2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1coc(n1)C
• InChI: InChI=1S/C17H21N3O3/c1-13-18-15(12-23-13)10-19-6-7-20(17(21)11-19)9-14-4-3-5-16(8-14)22-2/h3-5,8,12H,6-7,9-11H2,1-2H3
• InChIKey: PQRAXMMXVZRNEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52105725
• LogD (pH = 7.4): 0.5740215
• Log P: 0.57474035
• 摩尔折射率: 86.0356 cm^3
• 极化性: 33.246994 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5