N-[3-(furan-2-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217999
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCCc1occc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCc1ccco1
• InChI: InChI=1S/C23H23NO5/c1-13-10-18-21(22-20(13)14(2)12-28-22)15(3)17(23(26)29-18)11-19(25)24-8-4-6-16-7-5-9-27-16/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,24,25)
• InChIKey: YBQBFSSKEKDQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273909
• PubChem CID: 16407985

理论计算性质

• Acid pKa: 14.595544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5673733
• LogD (pH = 7.4): 3.5673733
• Log P: 3.5673735
• 摩尔折射率: 108.61 cm^3
• 极化性: 42.31851 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds