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

• ChemBase编号: 724648
• 分子式: C21H21N3OS2
• 平均质量: 395.54094
• 单一同位素质量: 395.11260431
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ncs1)C)Cc1ccccc1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN(Cc1scnc1C)Cc1ccccc1)c1ccsc1
• InChI: InChI=1S/C21H21N3OS2/c1-15-20(27-14-22-15)12-24(10-17-6-4-3-5-7-17)11-19-16(2)25-21(23-19)18-8-9-26-13-18/h3-9,13-14H,10-12H2,1-2H3
• InChIKey: YHRGYCOLJSTFBP-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-3-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-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-(4-methyl-1,3-thiazol-5-yl)-N-{[5-methyl-2-(3-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): 3.05934
• LogD (pH = 7.4): 4.2297354
• Log P: 4.314328
• 摩尔折射率: 120.9542 cm^3
• 极化性: 42.77859 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: 4.12
• LOG S: -4.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7