1-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)cyclohexan-1-ol

• ChemBase编号: 201147
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c12c(c3c(cc2CCN(C1C#CC1(O)CCCCC1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC2(O)CCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C20H25NO4/c1-21-11-7-14-12-16-18(25-13-24-16)19(23-2)17(14)15(21)6-10-20(22)8-4-3-5-9-20/h12,15,22H,3-5,7-9,11,13H2,1-2H3
• InChIKey: QKNPQYQRDNBGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)cyclohexan-1-ol
• IUPAC传统名: 1-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)cyclohexan-1-ol

登记号

• PubChem SID: 164257057
• PubChem CID: 3340677

理论计算性质

• Acid pKa: 13.218478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2730258
• LogD (pH = 7.4): 2.964384
• Log P: 2.9866416
• 摩尔折射率: 95.5701 cm^3
• 极化性: 36.92314 Å^3
• 极化表面积: 51.16 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: Derivatives & analogs of Natural Compounds