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

• ChemBase编号: 213771
• 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)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C25H27NO5/c1-15-18-11-17-9-10-25(2,3)31-21(17)13-22(18)30-24(29)19(15)12-23(28)26-14-20(27)16-7-5-4-6-8-16/h4-8,11,13,20,27H,9-10,12,14H2,1-3H3,(H,26,28)
• InChIKey: ZZSIGEHXQGQWHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269681
• PubChem CID: 4868912

理论计算性质

• Acid pKa: 13.997678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.137441
• LogD (pH = 7.4): 3.1374407
• Log P: 3.137441
• 摩尔折射率: 117.1789 cm^3
• 极化性: 45.40243 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