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

• ChemBase编号: 397880
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H23N3O2S/c1-16(23-24-12-13-29-23)26(3)15-21-17(2)27-22(25-21)18-8-7-11-20(14-18)28-19-9-5-4-6-10-19/h4-14,16H,15H2,1-3H3
• InChIKey: ZQMQPCRMEGJFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1367097
• LogD (pH = 7.4): 4.674049
• Log P: 4.6878214
• 摩尔折射率: 124.9219 cm^3
• 极化性: 44.935074 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7