1-(2,4-dimethoxyphenyl)-3-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one

• ChemBase编号: 215661
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: C\1(=C\C(=O)Cc2c(cc(cc2)OC)OC)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C21H21NO5/c1-24-16-4-3-14(19(10-16)25-2)7-15(23)9-18-17-11-21-20(26-12-27-21)8-13(17)5-6-22-18/h3-4,8-11,22H,5-7,12H2,1-2H3/b18-9-
• InChIKey: IRQYHEHKFYPJFS-NVMNQCDNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxyphenyl)-3-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one
• IUPAC传统名: 1-(2,4-dimethoxyphenyl)-3-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]propan-2-one

登记号

• PubChem SID: 164271571
• PubChem CID: 16406227

理论计算性质

• Acid pKa: 14.9061775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6812074
• LogD (pH = 7.4): 2.689576
• Log P: 2.6896837
• 摩尔折射率: 101.6602 cm^3
• 极化性: 38.70697 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 5
• 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