N-(2-tert-butyl-6-methylphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 511219
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: C(=O)(Nc1c(C(C)(C)C)cccc1C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-11-6-5-7-12(16(2,3)4)14(11)21-15(23)22-8-9-24-13(10-22)17(18,19)20/h5-7,13H,8-10H2,1-4H3,(H,21,23)
• InChIKey: DEGBGQGUOLEGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-6-methylphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2-tert-butyl-6-methylphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-(2-tert-butyl-6-methylphenyl)-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• 极化性: 32.0071 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.550061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.179603
• LogD (pH = 7.4): 4.179603
• Log P: 4.179603
• 摩尔折射率: 87.293 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.8