N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide

• ChemBase编号: 535490
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CN1CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2/c22-15(11-21-9-7-17-8-10-21)18-6-5-14-19-13-4-2-1-3-12(13)16(23)20-14/h1-4,17H,5-11H2,(H,18,22)(H,19,20,23)
• InChIKey: RBGLYYKJWYVFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]-2-(piperazin-1-yl)acetamide
• 别名: N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-2-piperazin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.939876
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.76788
• LogD (pH = 7.4): -2.2614934
• Log P: -1.0436932
• 摩尔折射率: 89.0772 cm^3
• 极化性: 33.259842 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.1
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5