N-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 477182
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(nc(c(o1)C)CN1CCC(NC(=O)C)CC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13-11-20(26-5)14(2)10-18(13)21-23-19(15(3)27-21)12-24-8-6-17(7-9-24)22-16(4)25/h10-11,17H,6-9,12H2,1-5H3,(H,22,25)
• InChIKey: PKCAHSCPEAAJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12228756
• LogD (pH = 7.4): 1.7368939
• Log P: 2.0615335
• 摩尔折射率: 116.4104 cm^3
• 极化性: 41.127148 Å^3
• 极化表面积: 67.6 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: 2.66
• LOG S: -4.18
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5