N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 843248
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: c1(c(c(CC(=O)NCCC2OCCN(C2)CC)ccc1F)F)F
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-2-21-7-8-23-12(10-21)5-6-20-14(22)9-11-3-4-13(17)16(19)15(11)18/h3-4,12H,2,5-10H2,1H3,(H,20,22)
• InChIKey: IHEBMFWDPLPCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.2974825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22584523
• LogD (pH = 7.4): 1.3972967
• Log P: 1.7325122
• 摩尔折射率: 81.1115 cm^3
• 极化性: 30.596848 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6