1-cyclohexyl-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 435223
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H31N3O4/c1-17-8-9-21(22(14-17)28-2)29-16-19-15-20(24-30-19)23(27)26-12-10-25(11-13-26)18-6-4-3-5-7-18/h8-9,14-15,18H,3-7,10-13,16H2,1-2H3
• InChIKey: VYLWYOFTSUTHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• 别名: 1-cyclohexyl-4-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3035914
• LogD (pH = 7.4): 3.0163238
• Log P: 3.5105772
• 摩尔折射率: 115.5218 cm^3
• 极化性: 44.046967 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.82
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5