(5E)-1-hexyl-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: 194722
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)CCCCCC
• Canonical SMILES: CCCCCCN1C(=O)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C24H32N4O6/c1-4-5-6-7-9-28-23(30)16(22(29)26-24(28)31)12-25-13-17-19-15(8-10-27(17)2)11-18-20(21(19)32-3)34-14-33-18/h11-12,17,25H,4-10,13-14H2,1-3H3,(H,26,29,31)/b16-12+
• InChIKey: NUISROJODGIQFP-FOWTUZBSSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-hexyl-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: (5E)-1-hexyl-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: 164250632
• PubChem CID: 16398383

理论计算性质

• Acid pKa: 8.083271
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7852019
• LogD (pH = 7.4): 1.9424769
• Log P: 1.8714883
• 摩尔折射率: 124.5764 cm^3
• 极化性: 48.220818 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 9
• 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