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

• ChemBase编号: 214159
• 分子式: C24H21NO5
• 平均质量: 403.42724
• 单一同位素质量: 403.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H21NO5/c1-13-12-29-21-11-22-20(10-19(13)21)14(2)18(24(28)30-22)7-8-23(27)25-17-6-4-5-16(9-17)15(3)26/h4-6,9-12H,7-8H2,1-3H3,(H,25,27)
• InChIKey: RPYSXZOCMGYUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270069
• PubChem CID: 4869559

理论计算性质

• Acid pKa: 13.863543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7116945
• LogD (pH = 7.4): 3.7116942
• Log P: 3.7116945
• 摩尔折射率: 113.6175 cm^3
• 极化性: 43.72613 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 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