ethyl 2-[4-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 830843
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1ccc(CC(=O)OCC)cc1)NC(Cc1cnccc1)C
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-25-18(23)12-15-6-8-17(9-7-15)22-19(24)21-14(2)11-16-5-4-10-20-13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H2,21,22,24)
• InChIKey: ZJNCWZJRDMKYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[1-(pyridin-3-yl)propan-2-yl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl [4-({[(1-methyl-2-pyridin-3-ylethyl)amino]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 13.548799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3630266
• LogD (pH = 7.4): 2.4522738
• Log P: 2.453574
• 摩尔折射率: 96.9492 cm^3
• 极化性: 36.85018 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.44
• LOG S: -2.47
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8