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

• ChemBase编号: 401993
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(oc(c1CN1C(c2cc(OC)ccc2)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-10-11-21(26-15)22-23-19(16(2)27-22)14-24-12-5-4-9-20(24)17-7-6-8-18(13-17)25-3/h6-8,10-11,13,20H,4-5,9,12,14H2,1-3H3
• InChIKey: AOYDQFYATSGXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(3-methoxyphenyl)-1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(3-methoxyphenyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9046005
• LogD (pH = 7.4): 3.5432358
• Log P: 3.8990805
• 摩尔折射率: 115.4678 cm^3
• 极化性: 40.945324 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.88
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4