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

• ChemBase编号: 675314
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1ccno1
• InChI: InChI=1S/C16H16ClN3O2/c1-11-15(10-20(2)9-14-6-7-18-22-14)19-16(21-11)12-4-3-5-13(17)8-12/h3-8H,9-10H2,1-2H3
• InChIKey: KUTQRIYLXKDNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(isoxazol-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8704258
• LogD (pH = 7.4): 2.7384706
• Log P: 2.7754018
• 摩尔折射率: 95.7761 cm^3
• 极化性: 32.848152 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.17
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5