N-(2-phenoxyphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 427837
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)16-12-23(10-11-25-16)17(24)22-14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,22,24)
• InChIKey: NBCHYSNCNQQKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2-phenoxyphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-(2-phenoxyphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6214125
• LogD (pH = 7.4): 3.6213942
• Log P: 3.6214128
• 摩尔折射率: 89.8267 cm^3
• 极化性: 33.302658 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.45
• LOG S: -4.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4