[1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 368361
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(oc1C)c1cc(c(cc1)F)OC)C)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-11(19-13(3)27-14(4)22-19)24(5)10-17-12(2)26-20(23-17)15-7-8-16(21)18(9-15)25-6/h7-9,11H,10H2,1-6H3
• InChIKey: JHVVUJBCSJKHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1907492
• LogD (pH = 7.4): 3.9245737
• Log P: 3.9497957
• 摩尔折射率: 115.0085 cm^3
• 极化性: 40.319744 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5