2-[2-({[(4-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide

• ChemBase编号: 494299
• 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(Cc1ccc(cc1)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)Nc1ccccc1CC(=O)N(C)C)CC
• InChI: InChI=1S/C22H29N3O3/c1-5-25(16-17-11-13-19(14-12-17)28-6-2)22(27)23-20-10-8-7-9-18(20)15-21(26)24(3)4/h7-14H,5-6,15-16H2,1-4H3,(H,23,27)
• InChIKey: KPOLOAHLDTXYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(4-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({[(4-ethoxyphenyl)methyl](ethyl)carbamoyl}amino)phenyl]-N,N-dimethylacetamide
• 别名: 2-[2-({[(4-ethoxybenzyl)(ethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.010713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8833382
• LogD (pH = 7.4): 2.8833373
• Log P: 2.8833385
• 摩尔折射率: 112.8873 cm^3
• 极化性: 42.546513 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8