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

• ChemBase编号: 222034
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)/C=C/c1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N2O4/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/h3-9H,10-13H2,1-2H3,(H,22,24)/b9-8+
• InChIKey: ADCMTJGIWCIONS-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277944
• PubChem CID: 39377575

理论计算性质

• Acid pKa: 12.649851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.784683
• LogD (pH = 7.4): 2.9367921
• Log P: 3.0172355
• 摩尔折射率: 105.4196 cm^3
• 极化性: 39.540558 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 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