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

• ChemBase编号: 483831
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H25N3O/c1-3-28(17-20-13-15-26-16-14-20)18-24-19(2)29-25(27-24)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-16H,3,17-18H2,1-2H3
• InChIKey: CNXKWVVOXGFEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9842753
• LogD (pH = 7.4): 4.466276
• Log P: 4.6731715
• 摩尔折射率: 127.3797 cm^3
• 极化性: 47.002274 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6