4-methyl-2-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 223458
• 分子式: C20H14N2O5
• 平均质量: 362.33556
• 单一同位素质量: 362.09027156
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1c2c(oc(=O)c1)cc1c(c2)OCO1
• Canonical SMILES: O=c1cc(Cn2nc(C)c3c(c2=O)cccc3)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C20H14N2O5/c1-11-13-4-2-3-5-14(13)20(24)22(21-11)9-12-6-19(23)27-16-8-18-17(7-15(12)16)25-10-26-18/h2-8H,9-10H2,1H3
• InChIKey: UIECAMFSXYAFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({6-oxo-2H,6H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-({6-oxo-2H-[1,3]dioxolo[4,5-g]chromen-8-yl}methyl)phthalazin-1-one

登记号

• PubChem SID: 164279368
• PubChem CID: 49652242

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0025039
• LogD (pH = 7.4): 2.0025039
• Log P: 2.0025039
• 摩尔折射率: 96.0039 cm^3
• 极化性: 36.142357 Å^3
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 2
• 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