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

• ChemBase编号: 224892
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H23NO6/c1-12(2)11-26-14-5-6-15-13(3)16(20(24)27-17(15)9-14)7-8-18(22)21-10-19(23)25-4/h5-6,9H,1,7-8,10-11H2,2-4H3,(H,21,22)
• InChIKey: SUMKKKDTGJFBDG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280802
• PubChem CID: 52905425

理论计算性质

• Acid pKa: 12.053169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9047507
• LogD (pH = 7.4): 1.9047424
• Log P: 1.904751
• 摩尔折射率: 98.5356 cm^3
• 极化性: 38.40049 Å^3
• 极化表面积: 90.93 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