3-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide

• ChemBase编号: 356857
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1cc(CNC(=O)Nc2c(C(CC)C)cccc2)ccc1)N(C)C
• Canonical SMILES: CCC(c1ccccc1NC(=O)NCc1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-5-15(2)18-11-6-7-12-19(18)23-21(26)22-14-16-9-8-10-17(13-16)20(25)24(3)4/h6-13,15H,5,14H2,1-4H3,(H2,22,23,26)
• InChIKey: NZMZQDLIJIZOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(butan-2-yl)phenyl]carbamoyl}amino)methyl]-N,N-dimethylbenzamide
• IUPAC传统名: N,N-dimethyl-3-[({[2-(sec-butyl)phenyl]carbamoyl}amino)methyl]benzamide
• 别名: 3-[({[(2-sec-butylphenyl)amino]carbonyl}amino)methyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.585032
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.81313
• LogD (pH = 7.4): 3.81313
• Log P: 3.8131301
• 摩尔折射率: 106.7706 cm^3
• 极化性: 39.735657 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6