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

• ChemBase编号: 190339
• 分子式: C21H20ClNO4
• 平均质量: 385.8408
• 单一同位素质量: 385.10808581
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(Cl)cc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClNO4/c1-23-10-9-15-16(11-23)19(25-2)21-20(26-12-27-21)18(15)17(24)8-5-13-3-6-14(22)7-4-13/h3-8H,9-12H2,1-2H3/b8-5+
• InChIKey: HOHUNSYPHCJPNP-VMPITWQZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246249
• PubChem CID: 6294722

理论计算性质

• Acid pKa: 16.404163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2252417
• LogD (pH = 7.4): 3.918814
• Log P: 3.9412174
• 摩尔折射率: 105.7642 cm^3
• 极化性: 40.26852 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