6-methyl-4-[2-oxo-2-(1,3-thiazolidin-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 767531
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1CSCC1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1CSCC1)C(=O)CO2
• InChI: InChI=1S/C14H16N2O3S/c1-10-2-3-12-11(6-10)16(14(18)8-19-12)7-13(17)15-4-5-20-9-15/h2-3,6H,4-5,7-9H2,1H3
• InChIKey: MSLMRAVOBJIXSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165503
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51669556
• LogD (pH = 7.4): 0.51669556
• Log P: 0.51669556
• 摩尔折射率: 76.9832 cm^3
• 极化性: 29.707672 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.37
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2