5-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 842681
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(C(=O)NC(C(F)(F)F)c2cnccc2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)15(12-4-3-7-21-10-12)22-16(24)14-6-5-13(25-14)11-23-8-1-2-9-23/h3-7,10,15H,1-2,8-9,11H2,(H,22,24)
• InChIKey: UTURSANHESVUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(pyrrolidin-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(pyrrolidin-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.375939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53510994
• LogD (pH = 7.4): 1.2752008
• Log P: 1.8966682
• 摩尔折射率: 85.9612 cm^3
• 极化性: 31.746765 Å^3
• 极化表面积: 58.37 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: 1.95
• LOG S: -2.14
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6