N-(4-{2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide

• ChemBase编号: 215443
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C\1(=C\C(=O)c2ccc(NC(=O)C)cc2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H18N2O4/c1-12(23)22-15-4-2-13(3-5-15)18(24)10-17-16-9-20-19(25-11-26-20)8-14(16)6-7-21-17/h2-5,8-10,21H,6-7,11H2,1H3,(H,22,23)/b17-10-
• InChIKey: HEVRWKUAYCTKCY-YVLHZVERSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide
• IUPAC传统名: N-(4-{2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]acetyl}phenyl)acetamide

登记号

• PubChem SID: 164271353
• PubChem CID: 16406030

理论计算性质

• Acid pKa: 13.789903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8188375
• LogD (pH = 7.4): 1.8328288
• Log P: 1.8330102
• 摩尔折射率: 99.1409 cm^3
• 极化性: 36.689957 Å^3
• 极化表面积: 76.66 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: Derivatives & analogs of Natural Compounds