2-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 655983
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H22N4O3/c24-16-12-22(10-11-23(16)13-6-2-1-3-7-13)19(26)17-20-15-9-5-4-8-14(15)18(25)21-17/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,20,21,25)
• InChIKey: XHXCROWLJMGUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-3H-quinazolin-4-one
• 别名: 2-[(4-cyclohexyl-3-oxo-1-piperazinyl)carbonyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.751411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1174327
• LogD (pH = 7.4): 0.9811542
• Log P: 1.1195825
• 摩尔折射率: 97.5458 cm^3
• 极化性: 36.23967 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.08
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2