1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methylhept-5-en-2-one

• ChemBase编号: 187816
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCC=C(C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCC=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H27NO4/c1-13(2)6-5-7-15(22)11-16-18-14(8-9-21(16)3)10-17-19(20(18)23-4)25-12-24-17/h6,10,16H,5,7-9,11-12H2,1-4H3
• InChIKey: ZNKHGLPRSPFOGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243726
• PubChem CID: 3739370

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 2.0010166
• LogD (pH = 7.4): 3.3142788
• Log P: 3.4401634
• 摩尔折射率: 97.9742 cm^3
• 极化性: 37.95592 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.292006
• 质子受体: 5

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds