N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 225838
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CCOCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC1CCOCC1
• InChI: InChI=1S/C24H29NO5/c1-13-16(4)29-22-15(3)23-20(11-19(13)22)14(2)18(24(27)30-23)5-6-21(26)25-12-17-7-9-28-10-8-17/h11,17H,5-10,12H2,1-4H3,(H,25,26)
• InChIKey: DNAQERIQYLMMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-(oxan-4-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164281748
• PubChem CID: 71753607

理论计算性质

• Acid pKa: 15.276529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.271246
• LogD (pH = 7.4): 3.271248
• Log P: 3.271248
• 摩尔折射率: 115.1407 cm^3
• 极化性: 44.95266 Å^3
• 极化表面积: 77.77 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