3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 218765
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC(C)C)c(=O)o2
• InChI: InChI=1S/C22H29NO5/c1-12(2)23-18(24)8-7-14-13(3)19-17(26-6)11-16-15(20(19)27-21(14)25)9-10-22(4,5)28-16/h11-12H,7-10H2,1-6H3,(H,23,24)
• InChIKey: RSFLPCACGOIDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164274675
• PubChem CID: 16408713

理论计算性质

• Acid pKa: 15.037849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1035821
• LogD (pH = 7.4): 3.103583
• Log P: 3.103583
• 摩尔折射率: 106.8354 cm^3
• 极化性: 41.407288 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5
• 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