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

• ChemBase编号: 790315
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)cc(no1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)17-11-18(25-20-17)19(23)22-10-9-21(12-14(22)3)15-5-7-16(24-4)8-6-15/h5-8,11,13-14H,9-10,12H2,1-4H3
• InChIKey: QNSLWSRPFWWUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9083707
• LogD (pH = 7.4): 2.9275703
• Log P: 2.9278207
• 摩尔折射率: 97.4728 cm^3
• 极化性: 36.344322 Å^3
• 极化表面积: 58.81 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: 2.18
• LOG S: -4.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 2