3-[2-(1H-imidazol-4-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 620732
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1(=O)c2c(ncn1CCc1nc[nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)CCc1c[nH]cn1
• InChI: InChI=1S/C14H14N4O2/c1-20-11-2-3-13-12(6-11)14(19)18(9-17-13)5-4-10-7-15-8-16-10/h2-3,6-9H,4-5H2,1H3,(H,15,16)
• InChIKey: PZHZXMGUUBVEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-4-yl)ethyl]-6-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1H-imidazol-4-yl)ethyl]-6-methoxyquinazolin-4-one
• 别名: 3-[2-(1H-imidazol-4-yl)ethyl]-6-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.101631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07945862
• LogD (pH = 7.4): 0.66318834
• Log P: 0.71523434
• 摩尔折射率: 76.0039 cm^3
• 极化性: 27.611708 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.56
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4