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

• ChemBase编号: 190491
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccncc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C20H20N2O4/c1-22-10-7-14-15(11-22)18(24-2)20-19(25-12-26-20)17(14)16(23)4-3-13-5-8-21-9-6-13/h3-6,8-9H,7,10-12H2,1-2H3/b4-3+
• InChIKey: NXMQWPYYCBZGRT-ONEGZZNKSA-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-(pyridin-4-yl)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-(pyridin-4-yl)prop-2-en-1-one

登记号

• PubChem SID: 164246401
• PubChem CID: 5912412

理论计算性质

• Acid pKa: 16.164833
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2641728
• LogD (pH = 7.4): 2.0949404
• Log P: 2.1195004
• 摩尔折射率: 98.8025 cm^3
• 极化性: 37.501656 Å^3
• 极化表面积: 60.89 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