3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]propanamide

• ChemBase编号: 217459
• 分子式: C20H27NO5
• 平均质量: 361.43208
• 单一同位素质量: 361.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)CC(C)C
• InChI: InChI=1S/C20H27NO5/c1-11(2)9-14(10-22)21-18(24)8-6-16-12(3)15-5-7-17(23)13(4)19(15)26-20(16)25/h5,7,11,14,22-23H,6,8-10H2,1-4H3,(H,21,24)/t14-/m0/s1
• InChIKey: SBPMGQIJUXWEOF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]propanamide
• IUPAC传统名: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]propanamide

登记号

• PubChem SID: 164273369
• PubChem CID: 8016776

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6535535
• LogD (pH = 7.4): 2.5937998
• Log P: 2.654373
• 摩尔折射率: 99.1808 cm^3
• 极化性: 38.329327 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 7
• 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