3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide

• ChemBase编号: 411727
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1ccc(CCC(=O)N(C)C)cc1)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)Nc1ccc(cc1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-23(2)19(25)12-9-15-7-10-18(11-8-15)22-20(26)21-13-16-3-5-17(14-24)6-4-16/h3-8,10-11,24H,9,12-14H2,1-2H3,(H2,21,22,26)
• InChIKey: MZRMVPGHPJUDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{4-[({[4-(hydroxymethyl)phenyl]methyl}carbamoyl)amino]phenyl}-N,N-dimethylpropanamide
• 别名: 3-{4-[({[4-(hydroxymethyl)benzyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.527665
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7809365
• LogD (pH = 7.4): 1.7809362
• Log P: 1.7809365
• 摩尔折射率: 103.4471 cm^3
• 极化性: 38.803333 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.96
• LOG S: -2.61
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7