N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 532657
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: c1(C(=O)Nn2c(=O)cc(cc2C)C)c2c(no1)cccc2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1onc2c1cccc2
• InChI: InChI=1S/C15H13N3O3/c1-9-7-10(2)18(13(19)8-9)16-15(20)14-11-5-3-4-6-12(11)17-21-14/h3-8H,1-2H3,(H,16,20)
• InChIKey: DOAXXAHNHBEYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2,1-benzoxazole-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.988189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3868943
• LogD (pH = 7.4): 1.3868846
• Log P: 1.3868946
• 摩尔折射率: 79.0805 cm^3
• 极化性: 29.571678 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.25
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2