N-[3-(furan-2-yl)propyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 218402
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCc1occc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCc1ccco1
• InChI: InChI=1S/C20H21NO5/c1-13-16-7-6-14(22)12-18(16)26-20(24)17(13)8-9-19(23)21-10-2-4-15-5-3-11-25-15/h3,5-7,11-12,22H,2,4,8-10H2,1H3,(H,21,23)
• InChIKey: FERWJKOVIFDYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164274312
• PubChem CID: 16408370

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5201297
• LogD (pH = 7.4): 2.3710423
• Log P: 2.5224106
• 摩尔折射率: 96.2684 cm^3
• 极化性: 36.88178 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 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