(5Z)-1-(3,4-dimethylphenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 194921
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1cc(c(cc1)C)C
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)c2ccc(c(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C26H28N4O6/c1-14-5-6-17(9-15(14)2)30-25(32)18(24(31)28-26(30)33)11-27-12-19-21-16(7-8-29(19)3)10-20-22(23(21)34-4)36-13-35-20/h5-6,9-11,19,27H,7-8,12-13H2,1-4H3,(H,28,31,33)/b18-11-
• InChIKey: OATDKCWTINWDON-WQRHYEAKSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-(3,4-dimethylphenyl)-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-1-(3,4-dimethylphenyl)-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164250831
• PubChem CID: 5847072

理论计算性质

• LogD (pH = 5.5): 1.2544768
• LogD (pH = 7.4): 2.2646286
• Log P: 2.269807
• 摩尔折射率: 131.3608 cm^3
• 极化性: 50.25912 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.613142
• 质子受体: 8
• 质子供体: 2

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds