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

• ChemBase编号: 194861
• 分子式: C25H26N4O7
• 平均质量: 494.49654
• 单一同位素质量: 494.18014919
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C25H26N4O7/c1-28-9-8-14-10-19-21(36-13-35-19)22(34-3)20(14)17(28)12-26-11-15-23(30)27-25(32)29(24(15)31)16-6-4-5-7-18(16)33-2/h4-7,10-11,17,26H,8-9,12-13H2,1-3H3,(H,27,30,32)/b15-11-
• InChIKey: SZNOMHVISQKAQU-PTNGSMBKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250771
• PubChem CID: 16398429

理论计算性质

• Acid pKa: 7.606017
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.06989255
• LogD (pH = 7.4): 1.0765657
• Log P: 1.083388
• 摩尔折射率: 127.7416 cm^3
• 极化性: 49.287792 Å^3
• 极化表面积: 118.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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