N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase编号: 605957
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CN1C(=O)COc2c1nccc2)C)C
• InChI: InChI=1S/C19H21N3O4/c1-13(14-6-4-7-15(10-14)25-3)21(2)17(23)11-22-18(24)12-26-16-8-5-9-20-19(16)22/h4-10,13H,11-12H2,1-3H3
• InChIKey: FSHHYIFHAQKEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[1-(3-methoxyphenyl)ethyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.180408
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0969738
• LogD (pH = 7.4): 1.0972315
• Log P: 1.0972348
• 摩尔折射率: 95.2924 cm^3
• 极化性: 36.812077 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.69
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5