N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 770256
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(onc1)c1ccccc1)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1ccccc1C(N(C)C)CNC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-15-9-7-8-12-17(15)19(24(2)3)14-22-21(25)18-13-23-26-20(18)16-10-5-4-6-11-16/h4-13,19H,14H2,1-3H3,(H,22,25)
• InChIKey: CVWWAXJRWYUCKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56311154
• LogD (pH = 7.4): 2.3338866
• Log P: 3.2956402
• 摩尔折射率: 103.8319 cm^3
• 极化性: 40.378014 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: 2.9
• LOG S: -4.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6