N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide

• ChemBase编号: 225509
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H33NO5/c1-15-18(6-7-22(27)26-17-9-11-29-25(4,5)14-17)23(28)30-21-13-20-16(12-19(15)21)8-10-24(2,3)31-20/h12-13,17H,6-11,14H2,1-5H3,(H,26,27)
• InChIKey: LZAFKQNXVWRNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}propanamide

登记号

• PubChem SID: 164281419
• PubChem CID: 56763700

理论计算性质

• Acid pKa: 15.192197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1462061
• LogD (pH = 7.4): 3.146209
• Log P: 3.146209
• 摩尔折射率: 118.7373 cm^3
• 极化性: 46.21147 Å^3
• 极化表面积: 73.86 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