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

• ChemBase编号: 854658
• 分子式: C23H22FN3OS
• 平均质量: 407.5036832
• 单一同位素质量: 407.14676156
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C23H22FN3OS/c1-16-22(29-15-25-16)14-27(12-18-7-4-3-5-8-18)13-21-17(2)28-23(26-21)19-9-6-10-20(24)11-19/h3-11,15H,12-14H2,1-2H3
• InChIKey: YXVZVQKJDDRLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-[2-(3-fluorophenyl)-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): 3.417469
• LogD (pH = 7.4): 4.5912137
• Log P: 4.676588
• 摩尔折射率: 124.0648 cm^3
• 极化性: 43.763546 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.53
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7