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

• ChemBase编号: 467546
• 分子式: C17H16F3N3OS
• 平均质量: 367.3886496
• 单一同位素质量: 367.09661781
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C17H16F3N3OS/c1-11-14(9-23(2)10-15-21-6-7-25-15)22-16(24-11)12-4-3-5-13(8-12)17(18,19)20/h3-8H,9-10H2,1-2H3
• InChIKey: CZUZRTGEAGGYFB-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)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-{5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• Log P: 3.4966183
• 摩尔折射率: 100.1609 cm^3
• 极化性: 33.845943 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.107098
• LogD (pH = 7.4): 3.4887474

Provided by Chembridge

• Log P: 3.23
• LOG S: -4.22
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0