6-{4-[(dimethylamino)methyl]phenyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 785703
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccc2c(c1)c(=O)[nH]cn2)C
• InChI: InChI=1S/C17H17N3O/c1-20(2)10-12-3-5-13(6-4-12)14-7-8-16-15(9-14)17(21)19-11-18-16/h3-9,11H,10H2,1-2H3,(H,18,19,21)
• InChIKey: BIQLIDCEWKELPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenyl}-3H-quinazolin-4-one
• 别名: 6-{4-[(dimethylamino)methyl]phenyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 10.220894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82523
• LogD (pH = 7.4): 0.82265466
• Log P: 2.1004252
• 摩尔折射率: 86.5783 cm^3
• 极化性: 33.01249 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.97
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3