{4-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 604733
• 分子式: C15H20F3N3O2
• 平均质量: 331.3334096
• 单一同位素质量: 331.15076156
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-3-1-2-4-12(11)19-14(20-13)21-5-6-23-9-10(7-21)8-22/h10,22H,1-9H2
• InChIKey: IXUKFGRWBISERD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5707371
• LogD (pH = 7.4): 2.5716066
• Log P: 2.5716176
• 摩尔折射率: 79.6812 cm^3
• 极化性: 29.046183 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.89
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3