2-[2-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 666383
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1c(CC(=O)N(C)C)cccc1)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)Nc2ccccc2CC(=O)N(C)C)C)cc(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-12-17(2)14-19(13-16)28-11-10-25(5)22(27)23-20-9-7-6-8-18(20)15-21(26)24(3)4/h6-9,12-14H,10-11,15H2,1-5H3,(H,23,27)
• InChIKey: FKYRQRSRVUGHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[2-(3,5-dimethylphenoxy)ethyl](methyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-[2-({[[2-(3,5-dimethylphenoxy)ethyl](methyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.0472765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.273813
• LogD (pH = 7.4): 3.273812
• Log P: 3.273813
• 摩尔折射率: 112.9489 cm^3
• 极化性: 42.397236 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7