N-(2-phenoxyethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 362404
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCOc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-17(19-11-12-23-14-5-2-1-3-6-14)16-8-7-15(24-16)13-25-18-20-9-4-10-21-18/h1-10H,11-13H2,(H,19,22)
• InChIKey: VWXICWATHMNLSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5200713
• LogD (pH = 7.4): 2.520139
• Log P: 2.52014
• 摩尔折射率: 97.0387 cm^3
• 极化性: 36.726772 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8