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

• ChemBase编号: 119091
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: c12C(CC(=O)c3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO4/c1-21-9-8-14-10-17-19(25-12-24-17)20(23-2)18(14)15(21)11-16(22)13-6-4-3-5-7-13/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: XBOWMTVNNBQTAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107290
• PubChem CID: 3636039

理论计算性质

• Acid pKa: 15.390764
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5790992
• LogD (pH = 7.4): 2.8403556
• Log P: 2.9490955
• 摩尔折射率: 94.4117 cm^3
• 极化性: 36.721813 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