2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 773788
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1(c(nnc1)SCC(=O)NCC1OCCCC1)C
• Canonical SMILES: O=C(CSc1nncn1C)NCC1CCCCO1
• InChI: InChI=1S/C11H18N4O2S/c1-15-8-13-14-11(15)18-7-10(16)12-6-9-4-2-3-5-17-9/h8-9H,2-7H2,1H3,(H,12,16)
• InChIKey: NZAGDBHTNSCDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.008121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12311609
• LogD (pH = 7.4): -0.12299367
• Log P: -0.1229921
• 摩尔折射率: 72.1647 cm^3
• 极化性: 27.06394 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.73
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5