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

• ChemBase编号: 190123
• 分子式: C20H20N2O6
• 平均质量: 384.3826
• 单一同位素质量: 384.13213637
• SMILES: c12C(CC(=O)c3cc([N+](=O)[O-])ccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cccc(c2)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C20H20N2O6/c1-21-7-6-13-9-17-19(28-11-27-17)20(26-2)18(13)15(21)10-16(23)12-4-3-5-14(8-12)22(24)25/h3-5,8-9,15H,6-7,10-11H2,1-2H3
• InChIKey: MUKWFEHXGUOSQQ-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-(3-nitrophenyl)ethan-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-(3-nitrophenyl)ethanone

登记号

• PubChem SID: 164246033
• PubChem CID: 3797346

理论计算性质

• Acid pKa: 14.998357
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7737151
• LogD (pH = 7.4): 2.82756
• Log P: 2.8890796
• 摩尔折射率: 101.7364 cm^3
• 极化性: 38.635674 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 5
• 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