6-{3-[1-(dimethylamino)ethyl]phenyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 546683
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(=O)[nH]cnc2ccc(c1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1ccc2c(c1)c(=O)[nH]cn2)N(C)C
• InChI: InChI=1S/C18H19N3O/c1-12(21(2)3)13-5-4-6-14(9-13)15-7-8-17-16(10-15)18(22)20-11-19-17/h4-12H,1-3H3,(H,19,20,22)
• InChIKey: RLUNXGBQCZAZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(dimethylamino)ethyl]phenyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-{3-[1-(dimethylamino)ethyl]phenyl}-3H-quinazolin-4-one
• 别名: 6-{3-[1-(dimethylamino)ethyl]phenyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.263939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62670577
• LogD (pH = 7.4): 0.7443764
• Log P: 2.4541016
• 摩尔折射率: 90.9971 cm^3
• 极化性: 34.858845 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: 2.64
• LOG S: -3.59
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3