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

• ChemBase编号: 404935
• 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(CC(=O)N)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCC(CC1)CC(=O)N
• InChI: InChI=1S/C21H29N3O3/c1-13-14(2)19(26-4)6-5-17(13)21-23-18(15(3)27-21)12-24-9-7-16(8-10-24)11-20(22)25/h5-6,16H,7-12H2,1-4H3,(H2,22,25)
• InChIKey: LYMZNISYRGAIEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33958742
• LogD (pH = 7.4): 2.0342526
• Log P: 2.4862785
• 摩尔折射率: 116.364 cm^3
• 极化性: 41.127342 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6