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

• ChemBase编号: 217605
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCCc1ccco1
• InChI: InChI=1S/C24H27NO5/c1-15-18-12-16-8-9-24(2,3)30-20(16)14-21(18)29-23(27)19(15)13-22(26)25-10-4-6-17-7-5-11-28-17/h5,7,11-12,14H,4,6,8-10,13H2,1-3H3,(H,25,26)
• InChIKey: BGGCLTXQOBLSAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273515
• PubChem CID: 16407603

理论计算性质

• Acid pKa: 14.601201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4053447
• LogD (pH = 7.4): 3.4053447
• Log P: 3.4053447
• 摩尔折射率: 113.1173 cm^3
• 极化性: 43.50137 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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