N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 510838
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(CN(C(=O)c2oc(cc2)CSc2ncccn2)C)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C17H18N4O3S/c1-11-14(12(2)24-20-11)9-21(3)16(22)15-6-5-13(23-15)10-25-17-18-7-4-8-19-17/h4-8H,9-10H2,1-3H3
• InChIKey: QRQMOVZCJFOQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.519605
• LogD (pH = 7.4): 1.5197151
• Log P: 1.5197165
• 摩尔折射率: 97.179 cm^3
• 极化性: 35.604713 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.41
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6