N,N-dimethyl-2-({[2-(3-phenylpropoxy)phenyl]carbamoyl}amino)acetamide

• ChemBase编号: 597345
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)NCC(=O)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1OCCCc1ccccc1)NCC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-23(2)19(24)15-21-20(25)22-17-12-6-7-13-18(17)26-14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3,(H2,21,22,25)
• InChIKey: BPZMGTGDYPVONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[2-(3-phenylpropoxy)phenyl]carbamoyl}amino)acetamide
• IUPAC传统名: N,N-dimethyl-2-({[2-(3-phenylpropoxy)phenyl]carbamoyl}amino)acetamide
• 别名: N~1~,N~1~-dimethyl-N~2~-({[2-(3-phenylpropoxy)phenyl]amino}carbonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.954197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5195112
• LogD (pH = 7.4): 2.5194998
• Log P: 2.5195112
• 摩尔折射率: 102.6264 cm^3
• 极化性: 38.79657 Å^3
• 极化表面积: 70.67 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: 2.74
• LOG S: -4.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8