N-(2-methoxyethyl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214115
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C23H21NO5/c1-14-16-10-18-19(15-6-4-3-5-7-15)13-28-20(18)12-21(16)29-23(26)17(14)11-22(25)24-8-9-27-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: BHJODBZKPASBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270025
• PubChem CID: 4869491

理论计算性质

• Acid pKa: 14.684416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7787383
• LogD (pH = 7.4): 2.7787383
• Log P: 2.7787383
• 摩尔折射率: 108.1938 cm^3
• 极化性: 43.982014 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