N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 758683
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(n[nH]c1)SCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CSc1n[nH]cn1
• InChI: InChI=1S/C14H18N4O2S2/c19-13(9-22-14-15-10-16-17-14)18(6-11-3-5-21-8-11)7-12-2-1-4-20-12/h3,5,8,10,12H,1-2,4,6-7,9H2,(H,15,16,17)
• InChIKey: FZUZHRTXDPXOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.628353
• LogD (pH = 7.4): 1.6193093
• Log P: 1.6284764
• 摩尔折射率: 89.4453 cm^3
• 极化性: 33.552685 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7