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

• ChemBase编号: 793394
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1sc(cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(s1)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H17N3O3S/c1-11-5-6-12(23-11)8-18(2)14(20)9-19-15(21)10-22-13-4-3-7-17-16(13)19/h3-7H,8-10H2,1-2H3
• InChIKey: VHMGQOIWHKQWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-methyl-N-[(5-methyl-2-thienyl)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: 16.202896
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3968122
• LogD (pH = 7.4): 1.3970699
• Log P: 1.3970733
• 摩尔折射率: 86.3566 cm^3
• 极化性: 32.9063 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: 0.92
• LOG S: -2.4
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4