3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)propanamide

• ChemBase编号: 216557
• 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)OCC=C(C)C)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25)
• InChIKey: BMLISYWKQYPHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)propanamide
• IUPAC传统名: 3-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-hydroxypropyl)propanamide

登记号

• PubChem SID: 164272467
• PubChem CID: 8016188

理论计算性质

• Acid pKa: 15.177026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5507867
• LogD (pH = 7.4): 2.5507877
• Log P: 2.5507877
• 摩尔折射率: 109.5543 cm^3
• 极化性: 41.83098 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 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