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

• ChemBase编号: 222702
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C20H22N2O5/c1-22-9-8-12-14(10-22)17(25-3)19-18(26-11-27-19)16(12)21-20(23)13-6-4-5-7-15(13)24-2/h4-7H,8-11H2,1-3H3,(H,21,23)
• InChIKey: SVYONYXNMCICAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278612
• PubChem CID: 39378403

理论计算性质

• Acid pKa: 10.075134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.12281
• LogD (pH = 7.4): 2.2729774
• Log P: 2.354307
• 摩尔折射率: 102.1371 cm^3
• 极化性: 38.543766 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4
• 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