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

• ChemBase编号: 839276
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H20N4O3/c24-17(12-23-18(25)13-26-16-7-4-8-21-19(16)23)22-10-9-20-15(11-22)14-5-2-1-3-6-14/h1-8,15,20H,9-13H2
• InChIKey: OTPOJZLSTSMZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.192802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3452461
• LogD (pH = 7.4): 0.14543562
• Log P: 0.36216977
• 摩尔折射率: 94.836 cm^3
• 极化性: 36.922703 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3