1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 632579
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N3O3/c1-3-22-10-9-15(11-18(22)23)19(24)21(2)13-16-12-17(20-25-16)14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3
• InChIKey: UBGRVCPVQFJYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-4-carboxamide
• 别名: 1-ethyl-N-methyl-2-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7149038
• LogD (pH = 7.4): 1.7149047
• Log P: 1.7149047
• 摩尔折射率: 96.0017 cm^3
• 极化性: 36.8783 Å^3
• 极化表面积: 66.65 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: 0.46
• LOG S: -2.05
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5