2-(4-{4-[(dimethylcarbamoyl)amino]phenyl}phenyl)-N,N-dimethylacetamide

• ChemBase编号: 817033
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1ccc(c2ccc(CC(=O)N(C)C)cc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)c1ccc(cc1)NC(=O)N(C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18(23)13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)20-19(24)22(3)4/h5-12H,13H2,1-4H3,(H,20,24)
• InChIKey: CSIDKBXBJJDWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(dimethylcarbamoyl)amino]phenyl}phenyl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{4-[(dimethylcarbamoyl)amino]phenyl}phenyl)-N,N-dimethylacetamide
• 别名: 2-(4'-{[(dimethylamino)carbonyl]amino}biphenyl-4-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.436288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.250146
• LogD (pH = 7.4): 2.2501457
• Log P: 2.250146
• 摩尔折射率: 97.4505 cm^3
• 极化性: 37.71477 Å^3
• 极化表面积: 52.65 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: 1.79
• LOG S: -3.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4