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

• ChemBase编号: 627885
• 分子式: C23H22ClN3OS
• 平均质量: 423.95828
• 单一同位素质量: 423.11721102
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ncs1)C)Cc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN(Cc1scnc1C)Cc1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3OS/c1-16-22(29-15-25-16)14-27(12-18-8-4-3-5-9-18)13-21-17(2)28-23(26-21)19-10-6-7-11-20(19)24/h3-11,15H,12-14H2,1-2H3
• InChIKey: FXHQKTHOZYYXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8861694
• LogD (pH = 7.4): 5.053944
• Log P: 5.137931
• 摩尔折射率: 128.6532 cm^3
• 极化性: 45.993584 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -4.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7