N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 658352
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)noc(c1)c1ccccc1
• Canonical SMILES: COCC(N(C(=O)c1noc(c1)c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C19H19N3O3/c1-22(17(13-24-2)15-10-6-7-11-20-15)19(23)16-12-18(25-21-16)14-8-4-3-5-9-14/h3-12,17H,13H2,1-2H3
• InChIKey: NSZXSYIDXILWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3297687
• LogD (pH = 7.4): 2.3419561
• Log P: 2.3421137
• 摩尔折射率: 93.7358 cm^3
• 极化性: 36.85768 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6