4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 611966
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)16-12-25(10-11-27-16)17-22-23-24-26(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2
• InChIKey: QQTCMLDXAXVTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-(1-biphenyl-4-yl-1H-tetrazol-5-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.246552
• LogD (pH = 7.4): 4.2465525
• Log P: 4.2465525
• 摩尔折射率: 96.2258 cm^3
• 极化性: 36.06266 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4