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

• ChemBase编号: 473560
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c1(nc(c(o1)C)CN(Cc1cc(no1)c1cnccc1)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2S/c1-13-6-8-27-19(13)20-22-18(14(2)25-20)12-24(3)11-16-9-17(23-26-16)15-5-4-7-21-10-15/h4-10H,11-12H2,1-3H3
• InChIKey: HHRHSLBHDBTGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0823994
• LogD (pH = 7.4): 3.205837
• Log P: 3.2773297
• 摩尔折射率: 115.5097 cm^3
• 极化性: 41.45685 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.25
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6