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

• ChemBase编号: 408088
• 分子式: C17H20N2OS2
• 平均质量: 332.4835
• 单一同位素质量: 332.10170527
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2OS2/c1-11-7-8-21-16(11)10-19(4)9-14-13(3)20-17(18-14)15-6-5-12(2)22-15/h5-8H,9-10H2,1-4H3
• InChIKey: FODJBCGNMFTOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]-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): 2.696242
• LogD (pH = 7.4): 4.3531556
• Log P: 4.736122
• 摩尔折射率: 103.5291 cm^3
• 极化性: 35.830982 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: 4.46
• LOG S: -4.29
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5