3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 833378
• 分子式: C17H20F4N2O3
• 平均质量: 376.3459128
• 单一同位素质量: 376.14100539
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H20F4N2O3/c18-16(19)17(20,21)10-26-9-14(24)23-5-4-12(8-23)6-11-2-1-3-13(7-11)15(22)25/h1-3,7,12,16H,4-6,8-10H2,(H2,22,25)
• InChIKey: FDXFWRNLYUCNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6097033
• LogD (pH = 7.4): 1.609704
• Log P: 1.6097039
• 摩尔折射率: 85.7281 cm^3
• 极化性: 31.978426 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8