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

• ChemBase编号: 190450
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO4/c1-14-4-6-15(7-5-14)8-9-18(24)19-16-10-11-23(2)12-17(16)20(25-3)22-21(19)26-13-27-22/h4-9H,10-13H2,1-3H3/b9-8+
• InChIKey: GJNZTNYOBNYMLN-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-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164246360
• PubChem CID: 5913965

理论计算性质

• Acid pKa: 16.586897
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.134618
• LogD (pH = 7.4): 3.8281906
• Log P: 3.8505943
• 摩尔折射率: 106.0006 cm^3
• 极化性: 40.15926 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