2-methyl-4-phenyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 486080
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2C(CN(CC2)c2ccccc2)C)cc(no1)C(C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1onc(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-13(2)16-11-17(23-19-16)18(22)21-10-9-20(12-14(21)3)15-7-5-4-6-8-15/h4-8,11,13-14H,9-10,12H2,1-3H3
• InChIKey: BUMDSWQFHBNRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-2-methyl-4-phenylpiperazine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0802054
• LogD (pH = 7.4): 3.085425
• Log P: 3.085492
• 摩尔折射率: 91.0096 cm^3
• 极化性: 33.81505 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2