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

• ChemBase编号: 190516
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c12C(CC(=O)C(C)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H25NO4/c1-18(2,3)14(20)9-12-15-11(6-7-19(12)4)8-13-16(17(15)21-5)23-10-22-13/h8,12H,6-7,9-10H2,1-5H3
• InChIKey: GRGISZXMSGXHOR-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-5-yl}-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,3-dimethylbutan-2-one

登记号

• PubChem SID: 164246426
• PubChem CID: 3705397

理论计算性质

• Acid pKa: 18.112421
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7209771
• LogD (pH = 7.4): 3.1484535
• Log P: 3.3240182
• 摩尔折射率: 87.8481 cm^3
• 极化性: 34.519855 Å^3
• 极化表面积: 48.0 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: Derivatives & analogs of Natural Compounds