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

• ChemBase编号: 120177
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)C
• InChI: InChI=1S/C14H17NO4/c1-8(16)11-9-4-5-15(2)6-10(9)12(17-3)14-13(11)18-7-19-14/h4-7H2,1-3H3
• InChIKey: SDIUACANJHMTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethan-1-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethanone
• 别名: 1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)ethanone

登记号

• PubChem SID: 162214530
• PubChem CID: 906457

理论计算性质

• Acid pKa: 15.655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28191885
• LogD (pH = 7.4): 0.9565664
• Log P: 0.9777408
• 摩尔折射率: 70.5432 cm^3
• 极化性: 27.155542 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 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