4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 650069
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-18-22(16-25-12-5-13-26(17-27)15-14-25)24-23(28-18)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11,17H,5,12-16H2,1H3
• InChIKey: JQKXSWQWQZXQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• 别名: 4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4425673
• LogD (pH = 7.4): 2.765458
• Log P: 2.8948379
• 摩尔折射率: 120.8716 cm^3
• 极化性: 44.232376 Å^3
• 极化表面积: 49.58 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: 2.99
• LOG S: -2.7
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4