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

• ChemBase编号: 598331
• 分子式: C17H15Cl2N3O3
• 平均质量: 380.2253
• 单一同位素质量: 379.04904672
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN(C(=O)CN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C17H15Cl2N3O3/c1-21(8-11-4-5-12(18)7-13(11)19)15(23)9-22-16(24)10-25-14-3-2-6-20-17(14)22/h2-7H,8-10H2,1H3
• InChIKey: WAIFUJLFHDUBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2,4-dichlorobenzyl)-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: 16.21051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0461593
• LogD (pH = 7.4): 2.0464172
• Log P: 2.0464203
• 摩尔折射率: 94.02 cm^3
• 极化性: 36.274563 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.66
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4