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

• ChemBase编号: 611778
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H22N4O2/c1-14-15(2)19(28-3)9-8-16(14)21-23-11-13-26(21)12-10-20-24-18-7-5-4-6-17(18)22(27)25-20/h4-9,11,13H,10,12H2,1-3H3,(H,24,25,27)
• InChIKey: SOYIIFTWOUTAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.891232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.048579
• LogD (pH = 7.4): 3.6579914
• Log P: 3.684176
• 摩尔折射率: 121.0869 cm^3
• 极化性: 41.29865 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.82
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5