1-[(3S)-3-ethylmorpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 427570
• 分子式: C11H17F4NO3
• 平均质量: 287.2511928
• 单一同位素质量: 287.11445629
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C11H17F4NO3/c1-2-8-5-18-4-3-16(8)9(17)6-19-7-11(14,15)10(12)13/h8,10H,2-7H2,1H3/t8-/m0/s1
• InChIKey: UIABPSHJGXOHIY-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: (3S)-3-ethyl-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 19.739016
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1305177
• LogD (pH = 7.4): 1.1305177
• Log P: 1.1305177
• 摩尔折射率: 57.9584 cm^3
• 极化性: 22.298952 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 2.01
• LOG S: -3.01
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5