5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 441954
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: n1(C2Cc3c(C2)cccc3)c(ncn1)CCc1cc(no1)Cl
• Canonical SMILES: Clc1noc(c1)CCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H15ClN4O/c17-15-9-14(22-20-15)5-6-16-18-10-19-21(16)13-7-11-3-1-2-4-12(11)8-13/h1-4,9-10,13H,5-8H2
• InChIKey: GAAUWFJQKGJJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
• 别名: 5-[2-(3-chloroisoxazol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.181537
• LogD (pH = 7.4): 3.1822019
• Log P: 3.1822102
• 摩尔折射率: 97.5861 cm^3
• 极化性: 31.503473 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.5
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4