4-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 739613
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C15H17N3O3/c1-11-4-7-17(8-5-11)13(19)9-18-14(20)10-21-12-3-2-6-16-15(12)18/h2-4,6H,5,7-10H2,1H3
• InChIKey: LOYVWLMOAOVOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.180193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0013100632
• LogD (pH = 7.4): 0.0015678561
• Log P: 0.0015711447
• 摩尔折射率: 77.1844 cm^3
• 极化性: 29.268347 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.79
• LOG S: -1.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2