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

• ChemBase编号: 415940
• 分子式: C18H19ClN2OS
• 平均质量: 346.87426
• 单一同位素质量: 346.09066192
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ccs1)C)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN2OS/c1-12-8-9-23-17(12)11-21(3)10-16-13(2)22-18(20-16)14-6-4-5-7-15(14)19/h4-9H,10-11H2,1-3H3
• InChIKey: JJQSFVABKSZXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8629003
• LogD (pH = 7.4): 4.5253243
• Log P: 4.917158
• 摩尔折射率: 106.3877 cm^3
• 极化性: 37.277927 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.24
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5