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

• ChemBase编号: 706576
• 分子式: C19H20F3N3OS
• 平均质量: 395.4418096
• 单一同位素质量: 395.12791794
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3OS/c1-11-10-27-18(23-11)12(2)25(4)9-16-13(3)26-17(24-16)14-6-5-7-15(8-14)19(20,21)22/h5-8,10,12H,9H2,1-4H3
• InChIKey: VIMJMTOEZUWYIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4600818
• LogD (pH = 7.4): 4.1730294
• Log P: 4.1967525
• 摩尔折射率: 109.2463 cm^3
• 极化性: 37.410625 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: 4.03
• LOG S: -4.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5