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

• ChemBase编号: 222002
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1CCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-21-9-8-13-14(10-21)16(23-2)18-17(24-11-25-18)15(13)20-19(22)12-6-4-3-5-7-12/h12H,3-11H2,1-2H3,(H,20,22)
• InChIKey: YJMFWMJAWJVYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277912
• PubChem CID: 39377527

理论计算性质

• Acid pKa: 12.311702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5369707
• LogD (pH = 7.4): 2.6905372
• Log P: 2.7713058
• 摩尔折射率: 96.2056 cm^3
• 极化性: 36.769333 Å^3
• 极化表面积: 60.03 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