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

• ChemBase编号: 765253
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: c1(nc(c(o1)C)CN(C1CCOCC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-12-16(11-20(2)13-7-9-21-10-8-13)19-17(22-12)14-5-3-4-6-15(14)18/h3-6,13H,7-11H2,1-2H3
• InChIKey: HGBUBNAPEKACBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.049729675
• LogD (pH = 7.4): 1.8232778
• Log P: 2.7275681
• 摩尔折射率: 98.3195 cm^3
• 极化性: 34.608273 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.37
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4