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

• ChemBase编号: 454076
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CNC(=O)C(c1cc(ccc1)C)N(C)C)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1onc(c1)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-7-11-17(12-15)20(24(2)3)21(25)22-14-18-13-19(23-26-18)16-9-5-4-6-10-16/h4-13,20H,14H2,1-3H3,(H,22,25)
• InChIKey: OSYBONHNBSFENY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7207144
• LogD (pH = 7.4): 3.2954786
• Log P: 3.5768323
• 摩尔折射率: 102.887 cm^3
• 极化性: 40.583374 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6