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

• ChemBase编号: 216939
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCc1ccco1
• InChI: InChI=1S/C22H21NO5/c1-13-12-27-19-11-20-17(9-16(13)19)14(2)18(22(25)28-20)10-21(24)23-7-3-5-15-6-4-8-26-15/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,23,24)
• InChIKey: IIASQWFYDRZSDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272849
• PubChem CID: 8016442

理论计算性质

• Acid pKa: 14.611913
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.053952
• LogD (pH = 7.4): 3.053952
• Log P: 3.053952
• 摩尔折射率: 103.5688 cm^3
• 极化性: 40.553097 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