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

• ChemBase编号: 759686
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1oc(cc1CCC)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-7-15-11-16(23-20-15)12-19-18(22)17(21(3)4)14-9-6-8-13(2)10-14/h6,8-11,17H,5,7,12H2,1-4H3,(H,19,22)
• InChIKey: SQYITUJLRFJKDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9641108
• LogD (pH = 7.4): 2.5388758
• Log P: 2.8202314
• 摩尔折射率: 91.9422 cm^3
• 极化性: 35.04731 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: 2.86
• LOG S: -3.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7