1-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225131
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(=O)n(c(=O)c2c(n1CC(=C)C)cccc2)C(C)C
• Canonical SMILES: CC(=C)Cn1c(=O)n(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H18N2O2/c1-10(2)9-16-13-8-6-5-7-12(13)14(18)17(11(3)4)15(16)19/h5-8,11H,1,9H2,2-4H3
• InChIKey: UBMVJNAMSQAKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

登记号

• PubChem SID: 164281041
• PubChem CID: 56723699

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5826838
• LogD (pH = 7.4): 2.5826838
• Log P: 2.5826838
• 摩尔折射率: 74.4008 cm^3
• 极化性: 28.115396 Å^3
• 极化表面积: 40.62 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