methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase编号: 196700
• 分子式: C22H19ClO7
• 平均质量: 430.83506
• 单一同位素质量: 430.08193063
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCc1ccc(C(=O)OC)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCc1ccc(cc1)C(=O)OC)Cl
• InChI: InChI=1S/C22H19ClO7/c1-12-15-8-17(23)19(10-18(15)30-22(26)16(12)9-20(24)27-2)29-11-13-4-6-14(7-5-13)21(25)28-3/h4-8,10H,9,11H2,1-3H3
• InChIKey: PMQCBIQGMGMOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[6-chloro-3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164252610
• PubChem CID: 1297217

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9228492
• LogD (pH = 7.4): 3.9228492
• Log P: 3.9228492
• 摩尔折射率: 109.1291 cm^3
• 极化性: 42.32147 Å^3
• 极化表面积: 88.13 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