{5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]furan-2-yl}methanol

• ChemBase编号: 547452
• 分子式: C18H20F3NO3
• 平均质量: 355.3515096
• 单一同位素质量: 355.13952817
• SMILES: C(c1cc(CC2OCCN(Cc3oc(cc3)CO)C2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3NO3/c19-18(20,21)14-3-1-2-13(8-14)9-17-11-22(6-7-24-17)10-15-4-5-16(12-23)25-15/h1-5,8,17,23H,6-7,9-12H2
• InChIKey: GCETZUHKDBROLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]furan-2-yl}methanol
• 别名: [5-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7039293
• LogD (pH = 7.4): 2.7922158
• Log P: 2.85979
• 摩尔折射率: 87.771 cm^3
• 极化性: 32.804348 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.84
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 5