1-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

• ChemBase编号: 198995
• 分子式: C24H23FN4O6S
• 平均质量: 514.5260232
• 单一同位素质量: 514.1322337
• SMILES: N1(C(=O)/C(=C/c2c(c3c(cc2CCN(C(=S)NC)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)F
• Canonical SMILES: CNC(=S)N(CCc1cc2OCOc2c(c1/C=C/1\C(=O)NC(=O)N(C1=O)c1ccc(cc1)F)OC)C
• InChI: InChI=1S/C24H23FN4O6S/c1-26-24(36)28(2)9-8-13-10-18-20(35-12-34-18)19(33-3)16(13)11-17-21(30)27-23(32)29(22(17)31)15-6-4-14(25)5-7-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,26,36)(H,27,30,32)/b17-11+
• InChIKey: PDFPEHHAJMPOSU-GZTJUZNOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
• IUPAC传统名: 1-[2-(6-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

登记号

• PubChem SID: 164254905
• PubChem CID: 1753974

理论计算性质

• Acid pKa: 7.3116913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5036814
• LogD (pH = 7.4): 2.1688566
• Log P: 2.5102546
• 摩尔折射率: 132.3752 cm^3
• 极化性: 50.367332 Å^3
• 极化表面积: 109.44 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds