2-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 346729
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O/c1-4-17-7-5-6-12-21(17)13-18-15(3)22-19(20-18)16-10-8-14(2)9-11-16/h8-11,17H,4-7,12-13H2,1-3H3
• InChIKey: ANHQZAJMMDNEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-ethyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5185403
• LogD (pH = 7.4): 3.251909
• Log P: 4.4652224
• 摩尔折射率: 101.1652 cm^3
• 极化性: 35.67085 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.72
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3