1-(3-methoxyphenyl)-6-methyl-4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 761135
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)C(C2)C)noc(c1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1noc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-11-9-19(17(22)15-7-12(2)24-18-15)10-16(21)20(11)13-5-4-6-14(8-13)23-3/h4-8,11H,9-10H2,1-3H3
• InChIKey: JXCDBGSLTXWVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(5-methyl-3-isoxazolyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.262508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0849254
• LogD (pH = 7.4): 1.0849253
• Log P: 1.0849254
• 摩尔折射率: 87.5403 cm^3
• 极化性: 32.775764 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.36
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 2