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

• ChemBase编号: 330380
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C15H17ClN2O3/c1-10-13(8-18(2)9-14(19)20-3)17-15(21-10)11-5-4-6-12(16)7-11/h4-7H,8-9H2,1-3H3
• InChIKey: GVNZWDNBXBLSRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2503788
• LogD (pH = 7.4): 2.3881865
• Log P: 2.3902595
• 摩尔折射率: 90.6977 cm^3
• 极化性: 31.730143 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6