methyl 2-[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]acetate

• ChemBase编号: 708887
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H22N2O3/c1-15-19(13-23(2)14-20(24)25-3)22-21(26-15)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
• InChIKey: CQCLIQPMJQCHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]acetate
• IUPAC传统名: methyl 2-[methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]acetate
• 别名: methyl N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2930336
• LogD (pH = 7.4): 3.431358
• Log P: 3.4334402
• 摩尔折射率: 111.0291 cm^3
• 极化性: 40.820595 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.92
• LOG S: -4.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6