1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 645939
• 分子式: C16H18F5NO3
• 平均质量: 367.311036
• 单一同位素质量: 367.12068454
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H18F5NO3/c17-12-3-1-2-11(6-12)7-13-8-22(4-5-25-13)14(23)9-24-10-16(20,21)15(18)19/h1-3,6,13,15H,4-5,7-10H2
• InChIKey: PNENCNVCHCAFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2-(3-fluorobenzyl)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 19.76773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4070237
• LogD (pH = 7.4): 2.4070237
• Log P: 2.4070237
• 摩尔折射率: 78.2698 cm^3
• 极化性: 29.658611 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7