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

• ChemBase编号: 573204
• 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(CCn1cncc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)CCn1cncc1
• InChI: InChI=1S/C23H24N4O2/c1-18-22(16-26(2)13-14-27-12-11-24-17-27)25-23(28-18)19-7-6-10-21(15-19)29-20-8-4-3-5-9-20/h3-12,15,17H,13-14,16H2,1-2H3
• InChIKey: UXVJIYSHIUVJCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5397232
• LogD (pH = 7.4): 3.2452579
• Log P: 3.5695515
• 摩尔折射率: 123.2205 cm^3
• 极化性: 43.902985 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.12
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 8