5-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 682451
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(noc1C)c1ccccc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-13-8-7-11-21-17(13)12-14(2)22-20(24)18-15(3)25-23-19(18)16-9-5-4-6-10-16/h4-11,14H,12H2,1-3H3,(H,22,24)
• InChIKey: VDYKJTDIDAVCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.967202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.270743
• LogD (pH = 7.4): 3.3981106
• Log P: 3.4000263
• 摩尔折射率: 97.4819 cm^3
• 极化性: 37.85632 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.03
• LOG S: -2.08
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5