N-(3-methoxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 224565
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H27NO5/c1-14(2)13-26-16-6-7-17-15(3)18(21(24)27-19(17)12-16)8-9-20(23)22-10-5-11-25-4/h6-7,12H,1,5,8-11,13H2,2-4H3,(H,22,23)
• InChIKey: CIMMCSQYHLGNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-(3-methoxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164280475
• PubChem CID: 52905095

理论计算性质

• Acid pKa: 15.222222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2938569
• LogD (pH = 7.4): 2.2938578
• Log P: 2.2938578
• 摩尔折射率: 103.5908 cm^3
• 极化性: 40.13801 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 10
• 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