methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzoate

• ChemBase编号: 218000
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C25H25NO6/c1-14(2)13-31-20-10-15(3)11-21-23(20)16(4)19(25(29)32-21)12-22(27)26-18-8-6-17(7-9-18)24(28)30-5/h6-11H,1,12-13H2,2-5H3,(H,26,27)
• InChIKey: MBDIQJZDFSCJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamido)benzoate
• IUPAC传统名: methyl 4-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamido)benzoate

登记号

• PubChem SID: 164273910
• PubChem CID: 16407986

理论计算性质

• Acid pKa: 10.867693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.37077
• LogD (pH = 7.4): 4.370624
• Log P: 4.370772
• 摩尔折射率: 121.7058 cm^3
• 极化性: 46.009552 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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