N-(oxolan-2-ylmethyl)-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214383
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1OCCC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC1CCCO1
• InChI: InChI=1S/C27H27NO5/c1-15-20-12-22-24(18-8-5-4-6-9-18)17(3)32-26(22)16(2)25(20)33-27(30)21(15)13-23(29)28-14-19-10-7-11-31-19/h4-6,8-9,12,19H,7,10-11,13-14H2,1-3H3,(H,28,29)
• InChIKey: PBWNCVITPIMNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270293
• PubChem CID: 4869931

理论计算性质

• Acid pKa: 14.692282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9572854
• LogD (pH = 7.4): 3.9572856
• Log P: 3.9572856
• 摩尔折射率: 125.5959 cm^3
• 极化性: 50.466824 Å^3
• 极化表面积: 77.77 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