4,4,4-trifluoro-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide

• ChemBase编号: 369611
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)10-9-16(25)23-14-7-4-8-15-13(14)11-22-17(24-15)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H,23,25)
• InChIKey: QWHDEUOWGYXRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)butanamide
• 别名: 4,4,4-trifluoro-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.79077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4354062
• LogD (pH = 7.4): 3.4356303
• Log P: 3.4356346
• 摩尔折射率: 97.8198 cm^3
• 极化性: 33.139717 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.36
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4