N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 553810
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C15H19N3O4/c1-4-11-8-12(22-16-11)9-17(2)14(19)10-18-7-5-6-13(21-3)15(18)20/h5-8H,4,9-10H2,1-3H3
• InChIKey: VVRDJVMXCPLKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.257229
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06585623
• LogD (pH = 7.4): 0.06585945
• Log P: 0.06585949
• 摩尔折射率: 82.5113 cm^3
• 极化性: 30.301258 Å^3
• 极化表面积: 75.88 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: -0.11
• LOG S: -2.64
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6