(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase编号: 711106
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@@H](NC(=O)C)CCSC)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@@H](NC(=O)C)CCSC)C
• InChI: InChI=1S/C18H22N2O4S/c1-10-8-17(22)24-16-7-11(2)15(9-13(10)16)20-18(23)14(5-6-25-4)19-12(3)21/h7-9,14H,5-6H2,1-4H3,(H,19,21)(H,20,23)/t14-/m0/s1
• InChIKey: GSCKRZFKIGTTRT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-acetamido-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-(acetylamino)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.444323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9487953
• LogD (pH = 7.4): 1.9487919
• Log P: 1.9487953
• 摩尔折射率: 100.1209 cm^3
• 极化性: 37.683144 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.05
• LOG S: -2.74
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6