N-(2,2-dimethyloxan-4-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 225523
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H29NO5/c1-13-16-6-8-18(26-5)14(2)20(16)28-21(25)17(13)7-9-19(24)23-15-10-11-27-22(3,4)12-15/h6,8,15H,7,9-12H2,1-5H3,(H,23,24)
• InChIKey: ZFSOQBKJDATGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164281433
• PubChem CID: 56763713

理论计算性质

• Acid pKa: 15.283466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4780188
• LogD (pH = 7.4): 2.4780216
• Log P: 2.4780216
• 摩尔折射率: 106.8109 cm^3
• 极化性: 41.42334 Å^3
• 极化表面积: 73.86 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