N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 552016
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H16FN3O2S/c19-14-4-1-3-13(11-14)7-10-20-17(23)16-6-5-15(24-16)12-25-18-21-8-2-9-22-18/h1-6,8-9,11H,7,10,12H2,(H,20,23)
• InChIKey: WENVCJSZVCUMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.925484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0318577
• LogD (pH = 7.4): 3.0319257
• Log P: 3.0319266
• 摩尔折射率: 96.0705 cm^3
• 极化性: 35.727757 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7