ethyl 2-{4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl}acetate

• ChemBase编号: 566778
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c1-2-26-14(25)11-23-7-9-24(10-8-23)16-21-13-6-4-3-5-12(13)15(22-16)17(18,19)20/h2-11H2,1H3
• InChIKey: VAQIUCAQQQVOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl}acetate
• 别名: ethyl {4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperazin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1229072
• LogD (pH = 7.4): 3.252313
• Log P: 3.2542393
• 摩尔折射率: 91.4094 cm^3
• 极化性: 33.65802 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.45
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5