N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide

• ChemBase编号: 765626
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(NC(=O)C)[nH]nc1CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)Cc1n[nH]c(n1)NC(=O)C
• InChI: InChI=1S/C18H24N6O3/c1-10-12(16(27)22-18(3,4)5)7-6-8-13(10)20-15(26)9-14-21-17(24-23-14)19-11(2)25/h6-8H,9H2,1-5H3,(H,20,26)(H,22,27)(H2,19,21,23,24,25)
• InChIKey: UIVKEAPZNBINDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[2-(5-acetamido-1H-1,2,4-triazol-3-yl)acetamido]-2-methylbenzamide
• 别名: 3-({[5-(acetylamino)-1H-1,2,4-triazol-3-yl]acetyl}amino)-N-(tert-butyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 6.7962327
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8975986
• LogD (pH = 7.4): 1.2645497
• Log P: 1.9184008
• 摩尔折射率: 105.3235 cm^3
• 极化性: 37.64248 Å^3
• 极化表面积: 128.87 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: 4
• Log P: -0.02
• LOG S: -3.21
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 6