N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 519114
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1c(onc1CC)CN(C(=O)c1oc(cc1)CSc1ncccn1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H19N5O3S/c1-3-14-20-15(25-21-14)10-22(4-2)16(23)13-7-6-12(24-13)11-26-17-18-8-5-9-19-17/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: UTETWBYJFIYRDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1528077
• LogD (pH = 7.4): 2.1528752
• Log P: 2.1528761
• 摩尔折射率: 99.9388 cm^3
• 极化性: 36.676254 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.75
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 8