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

• ChemBase编号: 194653
• 分子式: C24H23ClN4O5S
• 平均质量: 514.98122
• 单一同位素质量: 514.10776854
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=S)N(C2=O)c2ccc(cc2)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C24H23ClN4O5S/c1-28-8-7-13-9-18-20(34-12-33-18)21(32-2)19(13)17(28)11-26-10-16-22(30)27-24(35)29(23(16)31)15-5-3-14(25)4-6-15/h3-6,9-10,17,26H,7-8,11-12H2,1-2H3,(H,27,30,35)/b16-10-
• InChIKey: FBJUFGDGFZANNP-YBEGLDIGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250563
• PubChem CID: 16398356

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.7172006
• LogD (pH = 7.4): 2.5542068
• Log P: 2.6323526
• 摩尔折射率: 134.0741 cm^3
• 极化性: 51.966354 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 6.6692758
• 质子受体: 7

分子性质

产品相关信息

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