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

• ChemBase编号: 726428
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(Cc1c(NC(=O)NCC(COc2ccc(cc2)C)O)cccc1)N(C)C
• Canonical SMILES: OC(COc1ccc(cc1)C)CNC(=O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C21H27N3O4/c1-15-8-10-18(11-9-15)28-14-17(25)13-22-21(27)23-19-7-5-4-6-16(19)12-20(26)24(2)3/h4-11,17,25H,12-14H2,1-3H3,(H2,22,23,27)
• InChIKey: NYPMRTMOLRIHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9063805
• LogD (pH = 7.4): 1.9063798
• Log P: 1.9063805
• 摩尔折射率: 108.9735 cm^3
• 极化性: 41.261833 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.61
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8