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

• ChemBase编号: 222470
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CCc1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-23-11-10-15-16(12-23)19(25-2)21-20(26-13-27-21)18(15)22-17(24)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,22,24)
• InChIKey: MWLQWYYNLZLYDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278380
• PubChem CID: 39378128

理论计算性质

• Acid pKa: 12.409859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7021208
• LogD (pH = 7.4): 2.8558981
• Log P: 2.936712
• 摩尔折射率: 104.3263 cm^3
• 极化性: 39.711376 Å^3
• 极化表面积: 60.03 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: Rare Derivatives of Natural Compounds