1-(4-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase编号: 607992
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O3/c1-5-6-18-17(13-21-26-18)19(24)22-11-12-23(20(2,3)14-22)15-7-9-16(25-4)10-8-15/h7-10,13H,5-6,11-12,14H2,1-4H3
• InChIKey: SDUAEOKYYMTJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(5-propyl-1,2-oxazole-4-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(5-propyl-4-isoxazolyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0664027
• LogD (pH = 7.4): 3.0799804
• Log P: 3.0801563
• 摩尔折射率: 102.7153 cm^3
• 极化性: 38.180336 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5