3-[2-(oxan-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 721495
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(=O)c2c(ncn1CCC1OCCCC1)cc(C(F)(F)F)cc2
• Canonical SMILES: O=c1n(CCC2CCCCO2)cnc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c17-16(18,19)11-4-5-13-14(9-11)20-10-21(15(13)22)7-6-12-3-1-2-8-23-12/h4-5,9-10,12H,1-3,6-8H2
• InChIKey: GDINZXILDYAKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(oxan-2-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(oxan-2-yl)ethyl]-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.749114
• LogD (pH = 7.4): 2.7493804
• Log P: 2.7493837
• 摩尔折射率: 81.4909 cm^3
• 极化性: 29.006792 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3