ethyl 2-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 461886
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C2N(C(=O)c3c(NCC(=O)OCC)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N1CCCC1c1c(C)onc1C
• InChI: InChI=1S/C20H25N3O4/c1-4-26-18(24)12-21-16-9-6-5-8-15(16)20(25)23-11-7-10-17(23)19-13(2)22-27-14(19)3/h5-6,8-9,17,21H,4,7,10-12H2,1-3H3
• InChIKey: RTSXAURFOAHHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetate
• 别名: ethyl [(2-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.357026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2601757
• LogD (pH = 7.4): 2.2602153
• Log P: 2.2602162
• 摩尔折射率: 103.7329 cm^3
• 极化性: 38.21214 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7