5-(pyrrolidin-1-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-2-carboxamide

• ChemBase编号: 784621
• 分子式: C13H17F3N2O2S
• 平均质量: 322.3464896
• 单一同位素质量: 322.09628345
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O2S/c14-13(15,16)21-8-5-17-12(19)11-4-3-10(20-11)9-18-6-1-2-7-18/h3-4H,1-2,5-9H2,(H,17,19)
• InChIKey: NUPKSAOIDDKVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(pyrrolidin-1-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-2-carboxamide
• 别名: 5-(pyrrolidin-1-ylmethyl)-N-{2-[(trifluoromethyl)thio]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.90527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13554493
• LogD (pH = 7.4): 1.8859326
• Log P: 2.5078824
• 摩尔折射率: 75.7377 cm^3
• 极化性: 28.067081 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.76
• LOG S: -3.91
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7