5-(4-chlorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}furan-2-carboxamide

• ChemBase编号: 222499
• 分子式: C23H21ClN2O5
• 平均质量: 440.87624
• 单一同位素质量: 440.11389946
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H21ClN2O5/c1-26-10-9-15-16(11-26)20(28-2)22-21(29-12-30-22)19(15)25-23(27)18-8-7-17(31-18)13-3-5-14(24)6-4-13/h3-8H,9-12H2,1-2H3,(H,25,27)
• InChIKey: GURAFIDEBOWBRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278409
• PubChem CID: 39378159

理论计算性质

• Acid pKa: 9.110174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.514346
• LogD (pH = 7.4): 3.653774
• Log P: 3.743496
• 摩尔折射率: 117.8833 cm^3
• 极化性: 45.70727 Å^3
• 极化表面积: 73.17 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