{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 663749
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(nc(c(o1)C)CN(C(c1cc(OC)ccc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1nc(oc1C)c1ccccc1Cl)C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-14(16-8-7-9-17(12-16)25-4)24(3)13-20-15(2)26-21(23-20)18-10-5-6-11-19(18)22/h5-12,14H,13H2,1-4H3
• InChIKey: UZLUUUNPVIONGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8234997
• LogD (pH = 7.4): 4.4321723
• Log P: 4.749759
• 摩尔折射率: 115.3386 cm^3
• 极化性: 41.229935 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.94
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5