N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 389531
• 分子式: C18H16N6O3S
• 平均质量: 396.42304
• 单一同位素质量: 396.1004594
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)c1oc(cc1)CSc1[nH]cnn1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6O3S/c1-24(9-15-21-16(27-23-15)12-5-3-2-4-6-12)17(25)14-8-7-13(26-14)10-28-18-19-11-20-22-18/h2-8,11H,9-10H2,1H3,(H,19,20,22)
• InChIKey: RVOUUZOYYRMTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.834157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7640212
• LogD (pH = 7.4): 1.7501549
• Log P: 1.764379
• 摩尔折射率: 117.2582 cm^3
• 极化性: 39.20453 Å^3
• 极化表面积: 113.94 Å^2