ethyl 3-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)butanoate

• ChemBase编号: 350947
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NC(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C20H25N3O3/c1-4-26-19(24)11-14(2)23-20(25)17-8-5-9-18(15(17)3)22-13-16-7-6-10-21-12-16/h5-10,12,14,22H,4,11,13H2,1-3H3,(H,23,25)
• InChIKey: OUDQUIVVVIXSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)butanoate
• IUPAC传统名: ethyl 3-({2-methyl-3-[(pyridin-3-ylmethyl)amino]phenyl}formamido)butanoate
• 别名: ethyl 3-({2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.535136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1005466
• LogD (pH = 7.4): 2.1737971
• Log P: 2.1748354
• 摩尔折射率: 102.4443 cm^3
• 极化性: 38.416233 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.19
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9