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

• ChemBase编号: 821442
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)CN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C19H21N3O3S/c1-14-5-7-15(8-6-14)26-11-10-21(2)17(23)12-22-18(24)13-25-16-4-3-9-20-19(16)22/h3-9H,10-13H2,1-2H3
• InChIKey: FTSRRXSDFYFLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]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-methylphenyl)sulfanyl]ethyl}-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]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: 16.249525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7972708
• LogD (pH = 7.4): 1.7975286
• Log P: 1.797532
• 摩尔折射率: 101.8901 cm^3
• 极化性: 39.09112 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6