2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 322789
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1(c(nc(n1)CC(=O)N)CC1COCC1)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CC1COCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-11-2-1-3-12(7-11)20-15(6-10-4-5-22-9-10)18-14(19-20)8-13(17)21/h1-3,7,10H,4-6,8-9H2,(H2,17,21)
• InChIKey: XRASEGDFRKNWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3-chlorophenyl)-5-(tetrahydrofuran-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7978756
• LogD (pH = 7.4): 1.7979592
• Log P: 1.7979603
• 摩尔折射率: 84.2778 cm^3
• 极化性: 32.405804 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.5
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5