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

• ChemBase编号: 483529
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C21H23N3O3/c25-19(14-24-20(26)15-27-18-9-4-11-22-21(18)24)23-12-5-8-17(10-13-23)16-6-2-1-3-7-16/h1-4,6-7,9,11,17H,5,8,10,12-15H2
• InChIKey: WFLDMCDTBRBFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.224062
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8293548
• LogD (pH = 7.4): 1.8296125
• Log P: 1.8296158
• 摩尔折射率: 101.1844 cm^3
• 极化性: 39.0726 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: 2.45
• LOG S: -3.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3