N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 435278
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: N1(CC(=O)N(Cc2c(onc2C)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: CN(C(=O)CN1C(=O)CSc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H19N3O3S/c1-11-13(12(2)23-18-11)8-19(3)16(21)9-20-14-6-4-5-7-15(14)24-10-17(20)22/h4-7H,8-10H2,1-3H3
• InChIKey: WQHGPACSYDAPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.26783
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6315348
• LogD (pH = 7.4): 0.63157684
• Log P: 0.6315774
• 摩尔折射率: 93.8803 cm^3
• 极化性: 35.236855 Å^3
• 极化表面积: 66.65 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: 1.45
• LOG S: -2.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4