5-[2-(benzyloxy)phenyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 655013
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-12-16(17(21)20-18(22)19-12)14-9-5-6-10-15(14)23-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,19,20,21,22)
• InChIKey: IJJINEPAWXIUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzyloxy)phenyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(benzyloxy)phenyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(benzyloxy)phenyl]-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.896244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.581654
• LogD (pH = 7.4): 2.5803041
• Log P: 2.5816712
• 摩尔折射率: 87.3163 cm^3
• 极化性: 33.155327 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.55
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 4