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

• ChemBase编号: 507517
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)cc(no1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)17-11-18(24-20-17)19(23)22-10-9-21(12-15(22)4)16-7-5-14(3)6-8-16/h5-8,11,13,15H,9-10,12H2,1-4H3
• InChIKey: AMPFSVRGQVMRQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphenyl)-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-(4-methylphenyl)piperazine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5849886
• LogD (pH = 7.4): 3.598735
• Log P: 3.5989132
• 摩尔折射率: 96.0508 cm^3
• 极化性: 35.576954 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: 2.66
• LOG S: -5.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2