3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide

• ChemBase编号: 447434
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCC(=O)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CCC(=O)N
• InChI: InChI=1S/C16H18F3N3O2/c1-10-13(9-22(2)7-6-14(20)23)21-15(24-10)11-4-3-5-12(8-11)16(17,18)19/h3-5,8H,6-7,9H2,1-2H3,(H2,20,23)
• InChIKey: PZNKNWZYFIZDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide
• IUPAC传统名: 3-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]propanamide
• 别名: N~3~-methyl-N~3~-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.838035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17072888
• LogD (pH = 7.4): 1.5148451
• Log P: 1.9482393
• 摩尔折射率: 93.6191 cm^3
• 极化性: 31.383074 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.94
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6