2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-4-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 552881
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1cc(no1)Cl)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1onc(c1)Cl)c1cccc2c1CCC2
• InChI: InChI=1S/C18H18ClN5O2/c19-15-9-12(26-23-15)7-8-18-21-17(10-16(20)25)22-24(18)14-6-2-4-11-3-1-5-13(11)14/h2,4,6,9H,1,3,5,7-8,10H2,(H2,20,25)
• InChIKey: PYXZGBSEQFMZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3114538
• LogD (pH = 7.4): 3.311538
• Log P: 3.3115392
• 摩尔折射率: 100.3689 cm^3
• 极化性: 37.160744 Å^3
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6