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

• ChemBase编号: 527484
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H21N3O4/c1-13-9-16(25-19-13)10-17(22)21-8-7-20(18(23)12-21)11-14-3-5-15(24-2)6-4-14/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: GBOFSKOXNKRUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.416485
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18098524
• LogD (pH = 7.4): 0.18099
• Log P: 0.18099006
• 摩尔折射率: 91.6992 cm^3
• 极化性: 34.81034 Å^3

Provided by Chembridge

• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.06