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

• ChemBase编号: 215686
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C\1(=C\C(=O)C(NC(=O)c2ccccc2)C(C)C)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: CC(C(C(=O)/C=C/1\NCCc2c1cc1OCOc1c2)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N2O4/c1-14(2)22(25-23(27)15-6-4-3-5-7-15)19(26)12-18-17-11-21-20(28-13-29-21)10-16(17)8-9-24-18/h3-7,10-12,14,22,24H,8-9,13H2,1-2H3,(H,25,27)/b18-12-
• InChIKey: ANIFUBFDNVFJEE-PDGQHHTCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271596
• PubChem CID: 16406251

理论计算性质

• Acid pKa: 15.052961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3728142
• LogD (pH = 7.4): 3.3757987
• Log P: 3.375837
• 摩尔折射率: 110.9754 cm^3
• 极化性: 42.024395 Å^3
• 极化表面积: 76.66 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: Derivatives & analogs of Natural Compounds