6-hydroxy-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 221530
• 分子式: C14H14N2O2
• 平均质量: 242.27316
• 单一同位素质量: 242.1055277
• SMILES: c12c(=O)n(cnc2ccc(c1CC=C)O)CC=C
• Canonical SMILES: C=CCn1cnc2c(c1=O)c(CC=C)c(cc2)O
• InChI: InChI=1S/C14H14N2O2/c1-3-5-10-12(17)7-6-11-13(10)14(18)16(8-4-2)9-15-11/h3-4,6-7,9,17H,1-2,5,8H2
• InChIKey: LTSARUGTUUJTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-hydroxy-3,5-bis(prop-2-en-1-yl)quinazolin-4-one

登记号

• PubChem SID: 164277440
• PubChem CID: 29147578

理论计算性质

• Acid pKa: 8.479615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4703882
• LogD (pH = 7.4): 2.440205
• Log P: 2.474673
• 摩尔折射率: 73.227 cm^3
• 极化性: 26.145288 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 4
• 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