4,6-dimethyl-2-oxo-N-[(1S)-1-phenylethyl]-2H-pyran-5-carboxamide

• ChemBase编号: 187667
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: c1(C(=O)N[C@H](c2ccccc2)C)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C16H17NO3/c1-10-9-14(18)20-12(3)15(10)16(19)17-11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,17,19)/t11-/m0/s1
• InChIKey: KHQYNBWURPQNPT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[(1S)-1-phenylethyl]-2H-pyran-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-6-oxo-N-[(1S)-1-phenylethyl]pyran-3-carboxamide

登记号

• PubChem SID: 164243577
• PubChem CID: 5421937

理论计算性质

• Acid pKa: 15.178044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1842422
• LogD (pH = 7.4): 2.1842914
• Log P: 2.1842918
• 摩尔折射率: 77.9461 cm^3
• 极化性: 29.501245 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds