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

• ChemBase编号: 219386
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)c1ccc(cc1)OC)CCN(C2)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H24N2O5/c1-23-9-8-15-16(10-22-21(24)13-4-6-14(25-2)7-5-13)19-20(28-12-27-19)18(26-3)17(15)11-23/h4-7H,8-12H2,1-3H3,(H,22,24)
• InChIKey: MVCMJWZPDHURRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275296
• PubChem CID: 16409289

理论计算性质

• Acid pKa: 14.989108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47518623
• LogD (pH = 7.4): 1.8914433
• Log P: 2.0612116
• 摩尔折射率: 105.1913 cm^3
• 极化性: 40.195164 Å^3
• 极化表面积: 69.26 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