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

• ChemBase编号: 219200
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)c1ccc(cc1)Cl)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN2O4/c1-23-8-7-14-15(9-22-20(24)12-3-5-13(21)6-4-12)18-19(27-11-26-18)17(25-2)16(14)10-23/h3-6H,7-11H2,1-2H3,(H,22,24)
• InChIKey: VBWPAUQJDCSZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-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-chloro-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: 164275110
• PubChem CID: 16409115

理论计算性质

• Acid pKa: 14.661429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2369022
• LogD (pH = 7.4): 2.6531591
• Log P: 2.8229275
• 摩尔折射率: 103.5329 cm^3
• 极化性: 39.56232 Å^3
• 极化表面积: 60.03 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