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

• ChemBase编号: 546954
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)CC(=O)Nc1noc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-13-8-17(9-14(2)21(13)27-4)20(26)16-6-5-7-24(11-16)12-19(25)22-18-10-15(3)28-23-18/h8-10,16H,5-7,11-12H2,1-4H3,(H,22,23,25)
• InChIKey: WBOMKFRDPJKFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.057283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5322292
• LogD (pH = 7.4): 3.0982246
• Log P: 3.1134477
• 摩尔折射率: 109.8458 cm^3
• 极化性: 40.522003 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6