(5E)-1-(4-ethoxyphenyl)-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: 189235
• 分子式: C26H28N4O7
• 平均质量: 508.52312
• 单一同位素质量: 508.19579926
• SMILES: N1(C(=O)NC(=O)/C(=C\NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)NC(=O)/C(=C\NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C26H28N4O7/c1-4-35-17-7-5-16(6-8-17)30-25(32)18(24(31)28-26(30)33)12-27-13-19-21-15(9-10-29(19)2)11-20-22(23(21)34-3)37-14-36-20/h5-8,11-12,19,27H,4,9-10,13-14H2,1-3H3,(H,28,31,33)/b18-12+
• InChIKey: GKQKZFRPUXBSMR-LDADJPATSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164245145
• PubChem CID: 16397280

理论计算性质

• Acid pKa: 7.6132646
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.42677194
• LogD (pH = 7.4): 1.436983
• Log P: 1.4421333
• 摩尔折射率: 132.4902 cm^3
• 极化性: 51.116547 Å^3
• 极化表面积: 118.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds