2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 844169
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1oc(cc1CC(C)C)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)10-15-11-16(24-21-15)12-20-19(23)18(22(4)5)17-9-7-6-8-14(17)3/h6-9,11,13,18H,10,12H2,1-5H3,(H,20,23)
• InChIKey: IEJMOAFDCIESOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(dimethylamino)-N-[(3-isobutyl-5-isoxazolyl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.162304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2084676
• LogD (pH = 7.4): 2.804227
• Log P: 3.1072505
• 摩尔折射率: 96.4908 cm^3
• 极化性: 36.88926 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7