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

• ChemBase编号: 222238
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(CCc2ccccc2)cccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccccc1CCc1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-29-15-14-21-22(16-29)24(31-2)26-25(32-17-33-26)23(21)28-27(30)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,28,30)
• InChIKey: IHCOMFAVWBMAQG-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}-2-(2-phenylethyl)benzamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(2-phenylethyl)benzamide

登记号

• PubChem SID: 164278148
• PubChem CID: 39377835

理论计算性质

• Acid pKa: 10.571288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8165352
• LogD (pH = 7.4): 4.96769
• Log P: 5.048341
• 摩尔折射率: 130.0121 cm^3
• 极化性: 49.125034 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds