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

• ChemBase编号: 638870
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-22(16-25(2)21-12-14-26-15-13-21)24-23(27-17)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3
• InChIKey: PRBYUGGDXNFWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-methyl-N-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}oxan-4-amine
• 别名: N-{[2-(4-biphenylyl)-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): 1.082302
• LogD (pH = 7.4): 2.855494
• Log P: 3.7707489
• 摩尔折射率: 118.6509 cm^3
• 极化性: 43.746273 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.05
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5