2-[3-({[3-(2,6-dimethylphenoxy)propyl](methyl)carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 456868
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(CC(=O)N)ccc1)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: NC(=O)Cc1cccc(c1)NC(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-4-8-16(2)20(15)27-12-6-11-24(3)21(26)23-18-10-5-9-17(13-18)14-19(22)25/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,22,25)(H,23,26)
• InChIKey: RUKYYEOFFOJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[3-(2,6-dimethylphenoxy)propyl](methyl)carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: 2-[3-({[3-(2,6-dimethylphenoxy)propyl](methyl)carbamoyl}amino)phenyl]acetamide
• 别名: 2-[3-({[[3-(2,6-dimethylphenoxy)propyl](methyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.3761835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8864205
• LogD (pH = 7.4): 2.8864202
• Log P: 2.8864205
• 摩尔折射率: 108.0209 cm^3
• 极化性: 40.557682 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8