4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]-2H-chromen-2-one

• ChemBase编号: 224577
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCOCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H25NO5/c1-14(2)13-26-16-4-5-17-15(3)18(21(24)27-19(17)12-16)6-7-20(23)22-8-10-25-11-9-22/h4-5,12H,1,6-11,13H2,2-3H3
• InChIKey: PXTGJQJDWUMDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-[3-(morpholin-4-yl)-3-oxopropyl]chromen-2-one

登记号

• PubChem SID: 164280487
• PubChem CID: 52905111

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2860484
• LogD (pH = 7.4): 2.2860491
• Log P: 2.2860491
• 摩尔折射率: 101.6531 cm^3
• 极化性: 39.414707 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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