1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 601874
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-12-10-18(25-4)13(2)9-16(12)20-22-17(14(3)26-20)11-23-7-5-15(6-8-23)19(21)24/h9-10,15H,5-8,11H2,1-4H3,(H2,21,24)
• InChIKey: NPRCMCNWFSRUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.032398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.005695572
• LogD (pH = 7.4): 1.7310963
• Log P: 2.297677
• 摩尔折射率: 111.7889 cm^3
• 极化性: 39.286194 Å^3
• 极化表面积: 81.59 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: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5