(2E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 189013
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-22-11-10-15-16(12-22)19(24-2)21-20(25-13-26-21)18(15)17(23)9-8-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3/b9-8+
• InChIKey: ARKQVHUCUFRJQP-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244923
• PubChem CID: 6312966

理论计算性质

• Acid pKa: 16.458685
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.621197
• LogD (pH = 7.4): 3.3147693
• Log P: 3.3371727
• 摩尔折射率: 100.9594 cm^3
• 极化性: 38.39526 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: Rare Derivatives of Natural Compounds