N-[(1S)-2-hydroxy-1-phenylethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220480
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@@H](c1ccccc1)CO)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H29NO6/c1-15-18(12-22(29)27-19(14-28)16-8-6-5-7-9-16)25(30)32-24-17-10-11-26(2,3)33-20(17)13-21(31-4)23(15)24/h5-9,13,19,28H,10-12,14H2,1-4H3,(H,27,29)/t19-/m1/s1
• InChIKey: PYPPWGRLPKWOKD-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164276390
• PubChem CID: 17572284

理论计算性质

• Acid pKa: 12.82018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9797695
• LogD (pH = 7.4): 2.979768
• Log P: 2.9797695
• 摩尔折射率: 123.6421 cm^3
• 极化性: 47.934742 Å^3
• 极化表面积: 94.09 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