4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 559922
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(c2c(OCC1=O)cccn2)CCC(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H19N3O3/c23-17(21-11-4-6-14-5-1-2-7-15(14)21)9-12-22-18(24)13-25-16-8-3-10-20-19(16)22/h1-3,5,7-8,10H,4,6,9,11-13H2
• InChIKey: NHAOICWMUQORCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 19.329584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4929775
• LogD (pH = 7.4): 1.4932824
• Log P: 1.4932863
• 摩尔折射率: 92.1854 cm^3
• 极化性: 35.382572 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.36
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3