(5Z)-1-benzyl-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: 194759
• 分子式: C25H26N4O5S
• 平均质量: 494.56274
• 单一同位素质量: 494.16239095
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)Cc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=S)N(C2=O)Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C25H26N4O5S/c1-28-9-8-16-10-19-21(34-14-33-19)22(32-2)20(16)18(28)12-26-11-17-23(30)27-25(35)29(24(17)31)13-15-6-4-3-5-7-15/h3-7,10-11,18,26H,8-9,12-14H2,1-2H3,(H,27,30,35)/b17-11-
• InChIKey: ZJTGPMQFTPEPJV-BOPFTXTBSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-benzyl-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-benzyl-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: 164250669
• PubChem CID: 16398394

理论计算性质

• Acid pKa: 7.7191715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1848994
• LogD (pH = 7.4): 2.2413752
• Log P: 2.2239652
• 摩尔折射率: 134.1043 cm^3
• 极化性: 51.91627 Å^3
• 极化表面积: 92.37 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