3,4-dimethoxy-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase编号: 222527
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H24N2O6/c1-23-8-7-13-14(10-23)18(27-4)20-19(28-11-29-20)17(13)22-21(24)12-5-6-15(25-2)16(9-12)26-3/h5-6,9H,7-8,10-11H2,1-4H3,(H,22,24)
• InChIKey: JVOLUSWWARUMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC传统名: 3,4-dimethoxy-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

登记号

• PubChem SID: 164278437
• PubChem CID: 39378189

理论计算性质

• Acid pKa: 10.542004
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9648118
• LogD (pH = 7.4): 2.1159573
• Log P: 2.1966355
• 摩尔折射率: 108.6003 cm^3
• 极化性: 41.08024 Å^3
• 极化表面积: 78.49 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: Rare Derivatives of Natural Compounds