3-[3-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 640803
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-23(2)19(25)12-11-15-7-6-10-17(13-15)21-20(26)22-18(14-24)16-8-4-3-5-9-16/h3-10,13,18,24H,11-12,14H2,1-2H3,(H2,21,22,26)/t18-/m1/s1
• InChIKey: PRAPTYZRYHASAC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[3-({[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-{3-[({[(1S)-2-hydroxy-1-phenylethyl]amino}carbonyl)amino]phenyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.447167
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9179513
• LogD (pH = 7.4): 1.917951
• Log P: 1.9179513
• 摩尔折射率: 102.5937 cm^3
• 极化性: 38.809196 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: 1.64
• LOG S: -3.19
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7