4-(dimethyl-1,2-oxazole-4-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 681295
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H21N3O4/c1-12-17(13(2)25-19-12)18(23)21-8-7-20(16(22)11-21)10-14-5-4-6-15(9-14)24-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: NSCHZFOAIZPZHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48037562
• LogD (pH = 7.4): 0.48038474
• Log P: 0.48038486
• 摩尔折射率: 92.92 cm^3
• 极化性: 34.535385 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.86
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4