2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase编号: 379296
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1c(cc2c(c1)CCC2)OC)Cc1ccccc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O3/c1-16-25-27(23(29)26(16)14-17-7-4-3-5-8-17)15-22(28)24-13-20-11-18-9-6-10-19(18)12-21(20)30-2/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3,(H,24,28)
• InChIKey: YPXJJYFLWUKADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.022483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.081171
• LogD (pH = 7.4): 3.081171
• Log P: 3.081171
• 摩尔折射率: 114.3321 cm^3
• 极化性: 43.522247 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.5
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7