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

• ChemBase编号: 189976
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)OCC=C)CCN(C2)C
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H25NO5/c1-4-13-28-17-8-5-16(6-9-17)7-10-20(26)21-18-11-12-25(2)14-19(18)22(27-3)24-23(21)29-15-30-24/h4-10H,1,11-15H2,2-3H3/b10-7+
• InChIKey: ZSJPTVIMBNUJAN-JXMROGBWSA-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-(prop-2-en-1-yloxy)phenyl]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-(prop-2-en-1-yloxy)phenyl]prop-2-en-1-one

登记号

• PubChem SID: 164245886
• PubChem CID: 5870050

理论计算性质

• Acid pKa: 16.623
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1947753
• LogD (pH = 7.4): 3.8883476
• Log P: 3.9107513
• 摩尔折射率: 116.5853 cm^3
• 极化性: 44.354057 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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