4-({3-[4-(difluoromethoxy)phenyl]phenyl}methyl)morpholine

• ChemBase编号: 445423
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: N1(Cc2cc(c3ccc(OC(F)F)cc3)ccc2)CCOCC1
• Canonical SMILES: FC(Oc1ccc(cc1)c1cccc(c1)CN1CCOCC1)F
• InChI: InChI=1S/C18H19F2NO2/c19-18(20)23-17-6-4-15(5-7-17)16-3-1-2-14(12-16)13-21-8-10-22-11-9-21/h1-7,12,18H,8-11,13H2
• InChIKey: OUQMPRYGLZMZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(difluoromethoxy)phenyl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[4-(difluoromethoxy)phenyl]phenyl}methyl)morpholine
• 别名: 4-{[4'-(difluoromethoxy)biphenyl-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4076807
• LogD (pH = 7.4): 3.8988929
• Log P: 4.1124544
• 摩尔折射率: 85.2835 cm^3
• 极化性: 33.849323 Å^3
• 极化表面积: 21.7 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: 0
• Log P: 2.93
• LOG S: -3.02
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5