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

• ChemBase编号: 627955
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3OS/c1-16-20(14-25(2)15-21-23-12-13-27-21)24-22(26-16)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3
• InChIKey: LIAVNOKWSOALBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-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): 3.875766
• LogD (pH = 7.4): 4.258103
• Log P: 4.265995
• 摩尔折射率: 119.3234 cm^3
• 极化性: 43.75205 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6