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

• ChemBase编号: 458291
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H19N3O4/c23-17(12-22-18(24)13-26-15-7-4-8-20-19(15)22)21-9-10-25-16(11-21)14-5-2-1-3-6-14/h1-8,16H,9-13H2
• InChIKey: VATNKMWNLBSZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.172216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6793366
• LogD (pH = 7.4): 0.6795944
• Log P: 0.6795977
• 摩尔折射率: 93.1551 cm^3
• 极化性: 36.10748 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3