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

• ChemBase编号: 853577
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1c(oc(c1CN1CCC(Cc2ccccc2)CC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-8-9-21(25-16)22-23-20(17(2)26-22)15-24-12-10-19(11-13-24)14-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3
• InChIKey: YRMQUISCVSHZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-benzyl-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-benzyl-1-{[5-methyl-2-(5-methyl-2-furyl)-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): 1.7287617
• LogD (pH = 7.4): 3.485172
• Log P: 4.137903
• 摩尔折射率: 113.9664 cm^3
• 极化性: 40.207073 Å^3
• 极化表面积: 42.41 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: 4.99
• LOG S: -4.95
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5