N-[4-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)phenyl]acetamide

• ChemBase编号: 217742
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c12C(CC(=O)c3ccc(NC(=O)C)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)NC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H24N2O5/c1-13(25)23-16-6-4-14(5-7-16)18(26)11-17-20-15(8-9-24(17)2)10-19-21(22(20)27-3)29-12-28-19/h4-7,10,17H,8-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: OKPFIZJXNUETTM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273652
• PubChem CID: 16407738

理论计算性质

• Acid pKa: 13.786588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8713851
• LogD (pH = 7.4): 2.0901718
• Log P: 2.1868057
• 摩尔折射率: 109.2747 cm^3
• 极化性: 41.617863 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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