methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 455904
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-17-21(15-26(2)16-22-24-12-13-27(22)3)25-23(28-17)18-8-7-11-20(14-18)29-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3
• InChIKey: CXQIZTDDXSTFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8912916
• LogD (pH = 7.4): 3.541602
• Log P: 3.5654702
• 摩尔折射率: 123.0711 cm^3
• 极化性: 43.900692 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.56
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7