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

• ChemBase编号: 198436
• 分子式: C25H26N4O6S
• 平均质量: 510.56214
• 单一同位素质量: 510.15730557
• SMILES: N1(C(=S)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=S)NC(=O)/C(=C/NCC2N(C)CCc3c2c(OC)c2c(c3)OCO2)/C1=O
• InChI: InChI=1S/C25H26N4O6S/c1-28-9-8-14-10-19-21(35-13-34-19)22(33-3)20(14)18(28)12-26-11-17-23(30)27-25(36)29(24(17)31)15-4-6-16(32-2)7-5-15/h4-7,10-11,18,26H,8-9,12-13H2,1-3H3,(H,27,30,36)/b17-11-
• InChIKey: LUZAWFWYHUDGEO-BOPFTXTBSA-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-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• 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-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164254346
• PubChem CID: 16399178

理论计算性质

• Acid pKa: 7.344215
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9554918
• LogD (pH = 7.4): 1.7927282
• Log P: 1.8707889
• 摩尔折射率: 135.7325 cm^3
• 极化性: 52.603542 Å^3
• 极化表面积: 101.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds