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

• ChemBase编号: 731197
• 分子式: C18H19ClN2OS
• 平均质量: 346.87426
• 单一同位素质量: 346.09066192
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN2OS/c1-12-8-9-23-17(12)11-21(3)10-16-13(2)22-18(20-16)14-4-6-15(19)7-5-14/h4-9H,10-11H2,1-3H3
• InChIKey: PNHHOVSWMRJEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-(4-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): 2.8517456
• LogD (pH = 7.4): 4.5183535
• Log P: 4.917158
• 摩尔折射率: 106.3877 cm^3
• 极化性: 37.261833 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: 4.79
• LOG S: -4.49
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5