N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 218137
• 分子式: C23H25NO4
• 平均质量: 379.4489
• 单一同位素质量: 379.17835829
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@@H](CC(C)C)CO)C)c1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)CC(C)C
• InChI: InChI=1S/C23H25NO4/c1-14(2)12-17(13-25)24-23(27)19-11-7-10-18-20(26)15(3)21(28-22(18)19)16-8-5-4-6-9-16/h4-11,14,17,25H,12-13H2,1-3H3,(H,24,27)/t17-/m0/s1
• InChIKey: YTJVCSOFWNGEKE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274047
• PubChem CID: 16408115

理论计算性质

• Acid pKa: 13.5676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.417835
• LogD (pH = 7.4): 3.4178348
• Log P: 3.4178352
• 摩尔折射率: 109.6881 cm^3
• 极化性: 41.608017 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 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