N-[4-(furan-2-yl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218479
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CCc1ccco1
• InChI: InChI=1S/C24H25NO5/c1-13(7-8-17-6-5-9-28-17)25-23(26)11-20-15(3)19-10-18-14(2)16(4)29-21(18)12-22(19)30-24(20)27/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,25,26)
• InChIKey: FAIAAQUVIRLSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274389
• PubChem CID: 16408441

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 3.6700883
• LogD (pH = 7.4): 3.6700883
• Log P: 3.6700883
• 摩尔折射率: 113.1373 cm^3
• 极化性: 44.15565 Å^3
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.5502615
• 质子受体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds