1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2,4-dimethylphenyl)piperazine

• ChemBase编号: 485309
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C25H29N3O3/c1-17-8-9-23(20(4)14-17)27-10-12-28(13-11-27)25(29)22-15-21(31-26-22)16-30-24-18(2)6-5-7-19(24)3/h5-9,14-15H,10-13,16H2,1-4H3
• InChIKey: SNLXEQFNEFANTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2,4-dimethylphenyl)piperazine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(2,4-dimethylphenyl)piperazine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2,4-dimethylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.285339
• LogD (pH = 7.4): 5.30017
• Log P: 5.300362
• 摩尔折射率: 123.6665 cm^3
• 极化性: 45.693336 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5