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

• ChemBase编号: 520855
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3O2S/c1-16-20(14-25(2)15-21-23-11-12-28-21)24-22(26-16)17-7-6-10-19(13-17)27-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3
• InChIKey: DBAQLMOUIVWECW-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})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7303295
• LogD (pH = 7.4): 4.1112103
• Log P: 4.119057
• 摩尔折射率: 120.428 cm^3
• 极化性: 43.092113 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: 4.41
• LOG S: -4.25
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7