N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 331311
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: n1c(scc1CC)CNC(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H17N3O3S/c1-2-11-9-23-16(18-11)7-17-14(20)6-10-3-4-13-12(5-10)19-15(21)8-22-13/h3-5,9H,2,6-8H2,1H3,(H,17,20)(H,19,21)
• InChIKey: CCXARBQUVGNVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.57892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0973085
• LogD (pH = 7.4): 1.0974052
• Log P: 1.097434
• 摩尔折射率: 87.218 cm^3
• 极化性: 32.917355 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5