N-(2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 746276
• 分子式: C16H19F3N2O4
• 平均质量: 360.3282696
• 单一同位素质量: 360.12969176
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4/c1-11(22)20-6-8-24-13-4-2-12(3-5-13)15(23)21-7-9-25-14(10-21)16(17,18)19/h2-5,14H,6-10H2,1H3,(H,20,22)
• InChIKey: VBUZOODMCQQFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenoxy}ethyl)acetamide
• 别名: N-[2-(4-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.986677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93179244
• LogD (pH = 7.4): 0.9317926
• Log P: 0.9317926
• 摩尔折射率: 82.9814 cm^3
• 极化性: 31.071333 Å^3
• 极化表面积: 67.87 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: 0.26
• LOG S: -3.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6