1-[(4-methylphenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 734827
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)cc(no1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)16-10-17(25-20-16)19(24)22-9-8-21(18(23)12-22)11-15-6-4-14(3)5-7-15/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: XMEBGNIENJJOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 4-(3-isopropyl-1,2-oxazole-5-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-isopropyl-5-isoxazolyl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401423
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.115439
• LogD (pH = 7.4): 2.1154394
• Log P: 2.1154394
• 摩尔折射率: 95.4272 cm^3
• 极化性: 35.66464 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.19
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4