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

• ChemBase编号: 816509
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c1-10-13(8-23-5-6-25-14(9-23)15(21)24)22-16(26-10)11-3-2-4-12(7-11)17(18,19)20/h2-4,7,14H,5-6,8-9H2,1H3,(H2,21,24)
• InChIKey: PRYFEMHUIGVKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine-2-carboxamide
• 别名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.174246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1996471
• LogD (pH = 7.4): 1.6928141
• Log P: 1.7046825
• 摩尔折射率: 97.7395 cm^3
• 极化性: 33.257374 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4