2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 514809
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NCC=C)c1c(OC)cccc1
• Canonical SMILES: C=CCNC(=O)Cn1c(Cc2ccccc2)nn(c1=O)c1ccccc1OC
• InChI: InChI=1S/C21H22N4O3/c1-3-13-22-20(26)15-24-19(14-16-9-5-4-6-10-16)23-25(21(24)27)17-11-7-8-12-18(17)28-2/h3-12H,1,13-15H2,2H3,(H,22,26)
• InChIKey: YRZJQTCCGWBRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.03431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8480873
• LogD (pH = 7.4): 2.8480873
• Log P: 2.8480873
• 摩尔折射率: 105.8879 cm^3
• 极化性: 40.465046 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8