N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218705
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(C(O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1cccc(c1)C(O)C
• InChI: InChI=1S/C25H27NO5/c1-14-19-11-17-8-9-25(3,4)31-21(17)13-22(19)30-24(29)20(14)12-23(28)26-18-7-5-6-16(10-18)15(2)27/h5-7,10-11,13,15,27H,8-9,12H2,1-4H3,(H,26,28)
• InChIKey: ZTZPHVRSZSHYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[3-(1-hydroxyethyl)phenyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274615
• PubChem CID: 16408657

理论计算性质

• Acid pKa: 10.955586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.710095
• LogD (pH = 7.4): 3.7099757
• Log P: 3.7100964
• 摩尔折射率: 119.3969 cm^3
• 极化性: 45.389095 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 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