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

• ChemBase编号: 219610
• 分子式: C26H21NO6
• 平均质量: 443.44804
• 单一同位素质量: 443.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H21NO6/c1-13-15(3)31-22-12-23-20(11-19(13)22)14(2)18(26(30)33-23)6-8-24(28)27-17-5-7-21-16(10-17)4-9-25(29)32-21/h4-5,7,9-12H,6,8H2,1-3H3,(H,27,28)
• InChIKey: BZPUHFMOKXDWRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275520
• PubChem CID: 16409506

理论计算性质

• Acid pKa: 14.358397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.163722
• LogD (pH = 7.4): 4.163722
• Log P: 4.163722
• 摩尔折射率: 123.855 cm^3
• 极化性: 47.127766 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 4
• 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