4-[4-(carbamoylmethoxy)phenyl]-N,N-dimethylbenzamide

• ChemBase编号: 624478
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(c1ccc(c2ccc(OCC(=O)N)cc2)cc1)N(C)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C17H18N2O3/c1-19(2)17(21)14-5-3-12(4-6-14)13-7-9-15(10-8-13)22-11-16(18)20/h3-10H,11H2,1-2H3,(H2,18,20)
• InChIKey: LILPSDYZWIPXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(carbamoylmethoxy)phenyl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[4-(carbamoylmethoxy)phenyl]-N,N-dimethylbenzamide
• 别名: 4'-(2-amino-2-oxoethoxy)-N,N-dimethylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.521559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4318329
• LogD (pH = 7.4): 1.431833
• Log P: 1.431833
• 摩尔折射率: 84.436 cm^3
• 极化性: 33.35137 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.82
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5