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

• ChemBase编号: 478699
• 分子式: C21H21N3OS2
• 平均质量: 395.54094
• 单一同位素质量: 395.11260431
• SMILES: n1c(oc(c1CN(Cc1c(ncs1)C)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN(Cc1scnc1C)Cc1ccccc1)c1cccs1
• InChI: InChI=1S/C21H21N3OS2/c1-15-20(27-14-22-15)13-24(11-17-7-4-3-5-8-17)12-18-16(2)25-21(23-18)19-9-6-10-26-19/h3-10,14H,11-13H2,1-2H3
• InChIKey: YVRZTGNCQFCZGE-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-(thiophen-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-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0748243
• LogD (pH = 7.4): 4.229917
• Log P: 4.311034
• 摩尔折射率: 120.7383 cm^3
• 极化性: 42.78603 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: 4.33
• LOG S: -4.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7