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

• ChemBase编号: 346909
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-11-15(10-23-5-6-24-14(8-21)9-23)22-16(25-11)12-3-2-4-13(7-12)17(18,19)20/h2-4,7,14H,5-6,8-10,21H2,1H3
• InChIKey: RZDYDYQBJWYMBR-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)morpholin-2-yl]methanamine
• IUPAC传统名: [4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]methanamine
• 别名: 1-[4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.028498
• LogD (pH = 7.4): 0.07736236
• Log P: 2.0844686
• 摩尔折射率: 97.7074 cm^3
• 极化性: 33.46446 Å^3
• 极化表面积: 64.52 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: 2.15
• LOG S: -2.62
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4