[6-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate

• ChemBase编号: 208786
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: n1(C2C3C(C(O2)COC(=O)c2ccccc2)OC(O3)(C)C)c(=O)nc(cc1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccn(c(=O)n1)C1OC(C2C1OC(O2)(C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C26H25N3O7/c1-26(2)35-20-18(15-33-24(31)17-11-7-4-8-12-17)34-23(21(20)36-26)29-14-13-19(28-25(29)32)27-22(30)16-9-5-3-6-10-16/h3-14,18,20-21,23H,15H2,1-2H3,(H,27,28,30,32)
• InChIKey: TZLDOHYHINLXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
• IUPAC传统名: [6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl benzoate

登记号

• PubChem SID: 164264696
• PubChem CID: 4182819

理论计算性质

• Acid pKa: 12.9400215
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1858232
• LogD (pH = 7.4): 3.1858222
• Log P: 3.1858232
• 摩尔折射率: 126.6881 cm^3
• 极化性: 49.102962 Å^3
• 极化表面积: 115.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds