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

• ChemBase编号: 697054
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)N(CCC2OCCCC2)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)CCC1CCCCO1
• InChI: InChI=1S/C16H22N4O3S/c1-20(8-7-12-4-2-3-9-22-12)15(21)14-6-5-13(23-14)10-24-16-17-11-18-19-16/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,18,19)
• InChIKey: DZAIBJODLQJJAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8725804
• LogD (pH = 7.4): 0.85885686
• Log P: 0.8729366
• 摩尔折射率: 95.1383 cm^3
• 极化性: 35.236664 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7