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

• ChemBase编号: 735834
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H18N4O3S/c1-11-13(24-10-18-11)5-7-19(2)14(21)8-20-15(22)9-23-12-4-3-6-17-16(12)20/h3-4,6,10H,5,7-9H2,1-2H3
• InChIKey: KQDLEGMNZKPUTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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: 16.254221
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.049005713
• LogD (pH = 7.4): 0.049587213
• Log P: 0.04959463
• 摩尔折射率: 88.8598 cm^3
• 极化性: 33.89729 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: -0.22
• LOG S: -2.85
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5