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

• ChemBase编号: 187717
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C15H19NO4/c1-9(17)6-11-13-10(4-5-16(11)2)7-12-14(15(13)18-3)20-8-19-12/h7,11H,4-6,8H2,1-3H3
• InChIKey: NUSQKVCQWJLSEH-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}propan-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

登记号

• PubChem SID: 164243627
• PubChem CID: 4563009

理论计算性质

• Acid pKa: 18.3746
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1422417
• LogD (pH = 7.4): 1.4128577
• Log P: 1.5244819
• 摩尔折射率: 74.1457 cm^3
• 极化性: 29.008205 Å^3
• 极化表面积: 48.0 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