5-bromo-1-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 181555
• 分子式: C31H31BrN2O6
• 平均质量: 607.49164
• 单一同位素质量: 606.13654872
• SMILES: n1(C2C(C(C(O2)COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)O)O)c(=O)[nH]c(=O)c(c1)Br
• Canonical SMILES: OC1C(COC(c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)OC(C1O)n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H31BrN2O6/c1-18-4-10-21(11-5-18)31(22-12-6-19(2)7-13-22,23-14-8-20(3)9-15-23)39-17-25-26(35)27(36)29(40-25)34-16-24(32)28(37)33-30(34)38/h4-16,25-27,29,35-36H,17H2,1-3H3,(H,33,37,38)
• InChIKey: SKUBMCFJEDLPSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-bromo-1-(3,4-dihydroxy-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-2-yl)-3H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164237465
• PubChem CID: 3480036

理论计算性质

• Acid pKa: 8.035897
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.749349
• LogD (pH = 7.4): 5.6613903
• Log P: 5.7505975
• 摩尔折射率: 155.0999 cm^3
• 极化性: 59.24614 Å^3
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds