5-{[2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 579663
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1oc(C(=O)NC)cc1)Cc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O4/c1-13-22-24(19(27)23(13)11-14-6-4-3-5-7-14)12-17(25)21-10-15-8-9-16(28-15)18(26)20-2/h3-9H,10-12H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: KUBIMRZXAOUTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)acetamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.882041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28572083
• LogD (pH = 7.4): 0.28571957
• Log P: 0.28572083
• 摩尔折射率: 101.2312 cm^3
• 极化性: 37.991764 Å^3
• 极化表面积: 107.25 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: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.96
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7