N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 825838
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1sc(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3S/c1-23(11-15-10-22-20(28-15)14-6-3-2-4-7-14)17(25)12-24-18(26)13-27-16-8-5-9-21-19(16)24/h2-10H,11-13H2,1H3
• InChIKey: POQJBOCDGAJPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.202324
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6538454
• LogD (pH = 7.4): 1.6543274
• Log P: 1.6543335
• 摩尔折射率: 114.5045 cm^3
• 极化性: 40.503975 Å^3
• 极化表面积: 75.63 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: 1.8
• LOG S: -3.61
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5