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

• ChemBase编号: 222149
• 分子式: C18H17Cl2N3O4
• 平均质量: 410.25128
• 单一同位素质量: 409.0596114
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(nc(cc1)Cl)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C18H17Cl2N3O4/c1-23-6-5-9-11(7-23)14(25-2)16-15(26-8-27-16)13(9)22-18(24)10-3-4-12(19)21-17(10)20/h3-4H,5-8H2,1-2H3,(H,22,24)
• InChIKey: PYRKGSGJFKAZLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278059
• PubChem CID: 39377704

理论计算性质

• Acid pKa: 9.597909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7113034
• LogD (pH = 7.4): 2.8592734
• Log P: 2.9427493
• 摩尔折射率: 105.2492 cm^3
• 极化性: 39.11865 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 3
• 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