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

• ChemBase编号: 225375
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC(OCC1)(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C25H31NO5/c1-13-16(4)30-22-15(3)23-20(11-19(13)22)14(2)18(24(28)31-23)7-8-21(27)26-17-9-10-29-25(5,6)12-17/h11,17H,7-10,12H2,1-6H3,(H,26,27)
• InChIKey: OTUKANUYMRTLGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281285
• PubChem CID: 56763580

理论计算性质

• Acid pKa: 15.209532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.507796
• LogD (pH = 7.4): 3.507799
• Log P: 3.507799
• 摩尔折射率: 119.3797 cm^3
• 极化性: 46.79344 Å^3
• 极化表面积: 77.77 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