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

• ChemBase编号: 620640
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3OS/c1-16(23-24-13-14-28-23)26(3)15-21-17(2)27-22(25-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3
• InChIKey: KXXKFMZKGIFQOW-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-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-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): 4.2817836
• LogD (pH = 7.4): 4.8209057
• Log P: 4.834759
• 摩尔折射率: 123.8173 cm^3
• 极化性: 45.598293 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: 4.51
• LOG S: -4.61
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6