(5Z)-1-(3-chlorophenyl)-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: 191108
• 分子式: C24H23ClN4O6
• 平均质量: 498.91562
• 单一同位素质量: 498.13061216
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1cc(Cl)ccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)c2cccc(c2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C24H23ClN4O6/c1-28-7-6-13-8-18-20(35-12-34-18)21(33-2)19(13)17(28)11-26-10-16-22(30)27-24(32)29(23(16)31)15-5-3-4-14(25)9-15/h3-5,8-10,17,26H,6-7,11-12H2,1-2H3,(H,27,30,32)/b16-10-
• InChIKey: PRRMHMWHKWJYKF-YBEGLDIGSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-(3-chlorophenyl)-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-chlorophenyl)-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: 164247018
• PubChem CID: 16397622

理论计算性质

• Acid pKa: 7.41492
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.82892615
• LogD (pH = 7.4): 1.7211537
• Log P: 1.7779852
• 摩尔折射率: 126.0832 cm^3
• 极化性: 48.662056 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

分子性质

产品相关信息

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