3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225064
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCc1nc(no1)C
• Canonical SMILES: Cc1noc(n1)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O3/c1-8-14-11(20-16-8)6-7-17-12(18)9-4-2-3-5-10(9)15-13(17)19/h2-5H,6-7H2,1H3,(H,15,19)
• InChIKey: IOOIVVIHFFFLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-quinazoline-2,4-dione

登记号

• PubChem SID: 164280974
• PubChem CID: 6625081

理论计算性质

• Acid pKa: 11.427372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1043136
• LogD (pH = 7.4): 2.1042747
• Log P: 2.104314
• 摩尔折射率: 72.5523 cm^3
• 极化性: 25.731281 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds