(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid

• ChemBase编号: 201718
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)N[C@@H](c1ccccc1)C(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-17-22-14-15-24(18(2)26(22)36-29(34)23(17)16-20-10-6-4-7-11-20)35-19(3)27(31)30-25(28(32)33)21-12-8-5-9-13-21/h4-15,19,25H,16H2,1-3H3,(H,30,31)(H,32,33)/t19?,25-/m0/s1
• InChIKey: MELGNDPDEJSRDZ-BIAFCPFJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid
• IUPAC传统名: (S)-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164257628
• PubChem CID: 6570048

理论计算性质

• Acid pKa: 3.4167178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2187421
• LogD (pH = 7.4): 1.8916858
• Log P: 5.2903214
• 摩尔折射率: 134.128 cm^3
• 极化性: 51.935898 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds