N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 824177
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12(2)15-8-14(25-20-15)9-21(4)18(23)10-22-16-6-5-13(3)7-17(16)26-11-19(22)24/h5-8,12H,9-11H2,1-4H3
• InChIKey: QULFZEQSXJGOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.248034
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1089582
• LogD (pH = 7.4): 2.1089606
• Log P: 2.1089606
• 摩尔折射率: 102.8507 cm^3
• 极化性: 38.906796 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.91
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5