methyl (2S)-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2-phenylacetate

• ChemBase编号: 347572
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1CN[C@H](C(=O)OC)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H19N3O3/c1-13-8-6-7-11-15(13)18-21-16(25-22-18)12-20-17(19(23)24-2)14-9-4-3-5-10-14/h3-11,17,20H,12H2,1-2H3/t17-/m0/s1
• InChIKey: CQYKXGWUKYQTHN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-2-phenylacetate
• 别名: methyl (2S)-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)(phenyl)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.847488
• LogD (pH = 7.4): 3.8497806
• Log P: 3.84981
• 摩尔折射率: 104.913 cm^3
• 极化性: 36.723225 Å^3
• 极化表面积: 77.25 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.56
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7