1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine

• ChemBase编号: 336437
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1noc(c1)C(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C25H29N3O2/c1-18-8-7-11-23(20(18)3)27-12-14-28(15-13-27)25(29)24-17-22(26-30-24)16-19(2)21-9-5-4-6-10-21/h4-11,17,19H,12-16H2,1-3H3
• InChIKey: JCGGVIMDUDKBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-4-[3-(2-phenylpropyl)-1,2-oxazole-5-carbonyl]piperazine
• 别名: 1-(2,3-dimethylphenyl)-4-{[3-(2-phenylpropyl)-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.009851
• LogD (pH = 7.4): 5.0180593
• Log P: 5.018165
• 摩尔折射率: 121.3433 cm^3
• 极化性: 45.014748 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -6.34
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5