ethyl 2-({2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl}amino)acetate

• ChemBase编号: 420687
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccccc1NCC(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-2-26-19(24)14-21-18-11-7-6-10-17(18)20(25)22(12-13-23)15-16-8-4-3-5-9-16/h3-11,21,23H,2,12-15H2,1H3
• InChIKey: SHNIDYDQDBQNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[benzyl(2-hydroxyethyl)carbamoyl]phenyl}amino)acetate
• 别名: ethyl [(2-{[benzyl(2-hydroxyethyl)amino]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.355976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4090726
• LogD (pH = 7.4): 2.4090724
• Log P: 2.4090729
• 摩尔折射率: 101.6308 cm^3
• 极化性: 38.173668 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.08
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10