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

• ChemBase编号: 783971
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C(=O)(N(Cc1ccccc1)CC#C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: C#CCN(C(=O)COc1ccc(cc1)NC(=O)CC)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-3-14-23(15-17-8-6-5-7-9-17)21(25)16-26-19-12-10-18(11-13-19)22-20(24)4-2/h1,5-13H,4,14-16H2,2H3,(H,22,24)
• InChIKey: AKAQCAMATQRWHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.757923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8247697
• LogD (pH = 7.4): 2.8247697
• Log P: 2.8247697
• 摩尔折射率: 101.9041 cm^3
• 极化性: 38.475346 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9