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

• ChemBase编号: 689312
• 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)CN1CC(C(=O)N)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-12-13(2)18(25-4)8-7-16(12)20-22-17(14(3)26-20)11-23-9-5-6-15(10-23)19(21)24/h7-8,15H,5-6,9-11H2,1-4H3,(H2,21,24)
• InChIKey: GBNVLSVXHUOMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.867876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.058724754
• LogD (pH = 7.4): 1.7099562
• Log P: 2.4535844
• 摩尔折射率: 111.6349 cm^3
• 极化性: 39.286385 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: 2.58
• LOG S: -4.01
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5