N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 476122
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)CCN1CCCCO1
• InChI: InChI=1S/C14H21N3O3/c1-11-9-12(2)17(14(19)10-11)15-13(18)5-7-16-6-3-4-8-20-16/h9-10H,3-8H2,1-2H3,(H,15,18)
• InChIKey: QKQCLBAFDNZRIH-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)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.214092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019559272
• LogD (pH = 7.4): 0.019622149
• Log P: 0.020220233
• 摩尔折射率: 77.6339 cm^3
• 极化性: 29.23569 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.65
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4