2-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide

• ChemBase编号: 834581
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C(=O)(N(C)C)Cc1ccc(c2c(C(=O)N)cccc2)cc1
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)c1ccccc1C(=O)N)C
• InChI: InChI=1S/C17H18N2O2/c1-19(2)16(20)11-12-7-9-13(10-8-12)14-5-3-4-6-15(14)17(18)21/h3-10H,11H2,1-2H3,(H2,18,21)
• InChIKey: ANNBOQANVYODRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide
• IUPAC传统名: 2-{4-[(dimethylcarbamoyl)methyl]phenyl}benzamide
• 别名: 4'-[2-(dimethylamino)-2-oxoethyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.044527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7492689
• LogD (pH = 7.4): 1.7492692
• Log P: 1.7492692
• 摩尔折射率: 83.1958 cm^3
• 极化性: 32.69701 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.06
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4