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

• ChemBase编号: 218124
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C25H25NO6/c1-15(2)14-31-19-9-10-20-16(3)21(25(29)32-22(20)13-19)11-12-23(27)26-18-7-5-17(6-8-18)24(28)30-4/h5-10,13H,1,11-12,14H2,2-4H3,(H,26,27)
• InChIKey: BTZJFBBLLSPYNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274034
• PubChem CID: 16408102

理论计算性质

• Acid pKa: 13.416776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.301919
• LogD (pH = 7.4): 4.3019185
• Log P: 4.301919
• 摩尔折射率: 121.2656 cm^3
• 极化性: 46.083508 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