2-(3-oxopiperazin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase编号: 590963
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CN1CC(=O)NCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H23N5O2/c26-18-12-25(10-9-21-18)13-19(27)23-16-7-4-8-17-15(16)11-22-20(24-17)14-5-2-1-3-6-14/h1-3,5-6,11,16H,4,7-10,12-13H2,(H,21,26)(H,23,27)
• InChIKey: FUFMOKHEFPZGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxopiperazin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC传统名: 2-(3-oxopiperazin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• 别名: 2-(3-oxopiperazin-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.425415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91125464
• LogD (pH = 7.4): 0.95437366
• Log P: 0.9549525
• 摩尔折射率: 112.0721 cm^3
• 极化性: 39.633263 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4