N-(4-{[benzyl(prop-2-yn-1-yl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 482354
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N(Cc1ccccc1)CC#C)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(Cc1ccccc1)CC#C
• InChI: InChI=1S/C22H24N2O2/c1-3-8-21(25)23-20-13-11-18(12-14-20)16-22(26)24(15-4-2)17-19-9-6-5-7-10-19/h2,5-7,9-14H,3,8,15-17H2,1H3,(H,23,25)
• InChIKey: WSBMIWFJUXPJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[benzyl(prop-2-yn-1-yl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[benzyl(prop-2-yn-1-yl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[benzyl(prop-2-yn-1-yl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5867746
• LogD (pH = 7.4): 3.5867746
• Log P: 3.5867746
• 摩尔折射率: 105.2649 cm^3
• 极化性: 39.64793 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9