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

• ChemBase编号: 502043
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1c(onc1C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nc(n(n1)C1Cc2c(C1)cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C20H23N5O2/c1-12-17(13(2)27-24-12)7-8-20-22-19(11-18(21)26)23-25(20)16-9-14-5-3-4-6-15(14)10-16/h3-6,16H,7-11H2,1-2H3,(H2,21,26)
• InChIKey: JCGHSLUSRNNORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.572981
• LogD (pH = 7.4): 2.5732563
• Log P: 2.5732598
• 摩尔折射率: 114.2204 cm^3
• 极化性: 37.95116 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: 1.62
• LOG S: -3.25
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6