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

• ChemBase编号: 767178
• 分子式: C22H23N3OS2
• 平均质量: 409.56752
• 单一同位素质量: 409.12825437
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1c(ncs1)C)Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3OS2/c1-15-9-10-20(28-15)22-24-19(17(3)26-22)12-25(11-18-7-5-4-6-8-18)13-21-16(2)23-14-27-21/h4-10,14H,11-13H2,1-3H3
• InChIKey: QPQAMYIAOSIXIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl[(4-methyl-1,3-thiazol-5-yl)methyl]{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-[5-methyl-2-(5-methyl-2-thienyl)-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): 3.7184834
• LogD (pH = 7.4): 4.8753767
• Log P: 4.956895
• 摩尔折射率: 125.7946 cm^3
• 极化性: 44.545334 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: 4.83
• LOG S: -4.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7