N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 631766
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C(Cc2ncccc2C)C)C)noc(c1)c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)c1ccccc1)C)Cc1ncccc1C
• InChI: InChI=1S/C20H21N3O2/c1-14-8-7-11-21-17(14)12-15(2)23(3)20(24)18-13-19(25-22-18)16-9-5-4-6-10-16/h4-11,13,15H,12H2,1-3H3
• InChIKey: XYUJJUVEERQJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2149224
• LogD (pH = 7.4): 3.3422277
• Log P: 3.3441422
• 摩尔折射率: 97.1064 cm^3
• 极化性: 37.941326 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5