2-[2-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 732016
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)NC(c1cc(c(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-6-19(18-12-11-15(2)16(3)13-18)23-22(27)24-20-10-8-7-9-17(20)14-21(26)25(4)5/h7-13,19H,6,14H2,1-5H3,(H2,23,24,27)
• InChIKey: SLNSEILJPAAJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[1-(3,4-dimethylphenyl)propyl]carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-{2-[({[1-(3,4-dimethylphenyl)propyl]amino}carbonyl)amino]phenyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.138814
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.069658
• LogD (pH = 7.4): 4.069657
• Log P: 4.069658
• 摩尔折射率: 111.0554 cm^3
• 极化性: 41.719822 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: 3.43
• LOG S: -4.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6