2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 475146
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H19ClN4O2/c1-13-6-7-14(21)12-17(13)24-8-10-25(11-9-24)20(27)18-22-16-5-3-2-4-15(16)19(26)23-18/h2-7,12H,8-11H2,1H3,(H,22,23,26)
• InChIKey: QQTDZIPCMYOYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.7616086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2269647
• LogD (pH = 7.4): 3.0933454
• Log P: 3.22915
• 摩尔折射率: 107.195 cm^3
• 极化性: 39.055134 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2