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

• ChemBase编号: 214469
• 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)Nc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H27NO5/c1-15-19-12-17-8-10-25(2,3)31-21(17)14-22(19)30-24(29)20(15)13-23(28)26-18-6-4-16(5-7-18)9-11-27/h4-7,12,14,27H,8-11,13H2,1-3H3,(H,26,28)
• InChIKey: ZXLCLBHDUVJHGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270379
• PubChem CID: 4967656

理论计算性质

• Acid pKa: 10.958216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.582181
• LogD (pH = 7.4): 3.5820625
• Log P: 3.5821826
• 摩尔折射率: 119.7331 cm^3
• 极化性: 45.316704 Å^3
• 极化表面积: 84.86 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