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

• ChemBase编号: 856685
• 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(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H21N3O4/c1-12-8-16(25-19-12)9-17(22)20-11-18(23)21(10-13(20)2)14-4-6-15(24-3)7-5-14/h4-8,13H,9-11H2,1-3H3
• InChIKey: VAIFXXHSYHKBAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.5310503
• Log P: 0.5310504
• 摩尔折射率: 91.283 cm^3
• 极化性: 34.80045 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.296457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5310456

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.43
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0