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

• ChemBase编号: 195051
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Cc1noc(c1)C
• Canonical SMILES: COc1c2c(CCN(C2Cc2noc(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H20N2O4/c1-10-6-12(18-23-10)8-13-15-11(4-5-19(13)2)7-14-16(17(15)20-3)22-9-21-14/h6-7,13H,4-5,8-9H2,1-3H3
• InChIKey: FXHAALPDVFGBNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250961
• PubChem CID: 3753635

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4853531
• LogD (pH = 7.4): 1.9118695
• Log P: 2.0869248
• 摩尔折射率: 85.1921 cm^3
• 极化性: 32.527676 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3
• 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