methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 497726
• 分子式: C18H18F3N3OS
• 平均质量: 381.4152296
• 单一同位素质量: 381.11226787
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3OS/c1-11(17-22-7-8-26-17)24(3)10-15-12(2)25-16(23-15)13-5-4-6-14(9-13)18(19,20)21/h4-9,11H,10H2,1-3H3
• InChIKey: OJIGVYPHHHLYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5132868
• LogD (pH = 7.4): 4.051567
• Log P: 4.0653825
• 摩尔折射率: 104.6548 cm^3
• 极化性: 35.6668 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.14
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5