N-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 583238
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(non1)ccc(c2)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H20N4O3/c1-2-3-18(24)21-15-7-4-13(5-8-15)11-19(25)20-12-14-6-9-16-17(10-14)23-26-22-16/h4-10H,2-3,11-12H2,1H3,(H,20,25)(H,21,24)
• InChIKey: ULZOJXCOKIZTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[(2,1,3-benzoxadiazol-5-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.122684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4850383
• LogD (pH = 7.4): 2.4850383
• Log P: 2.4850383
• 摩尔折射率: 98.8648 cm^3
• 极化性: 37.85455 Å^3
• 极化表面积: 97.12 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: 2.41
• LOG S: -3.83
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7