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

• ChemBase编号: 4528
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: OCCOCn1c(=O)[nH]c(=O)c(c1)Cc1cccc(c1)OCc1ccccc1
• Canonical SMILES: OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
• InChIKey: CSXNPJKDZKLDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione
• 别名: 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE

登记号

• PubChem SID: 160967960; 99443344
• PubChem CID: 134111

理论计算性质

JChem

• Acid pKa: 9.948784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.282118
• LogD (pH = 7.4): 2.2809217
• Log P: 2.2821336
• 摩尔折射率: 103.1402 cm^3
• 极化性: 39.94375 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.04
• LOG S: -4.8
• 溶解度: 6.09e-03 g/l

详细说明

DrugBank - DB06873

Drug information: experimental