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

• ChemBase编号: 854495
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CCN1CCOCC1
• InChI: InChI=1S/C19H24F3N3O2/c1-14-17(13-24(2)6-7-25-8-10-26-11-9-25)23-18(27-14)15-4-3-5-16(12-15)19(20,21)22/h3-5,12H,6-11,13H2,1-2H3
• InChIKey: ALDSEHDGFHKBDR-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)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-morpholin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7383201
• LogD (pH = 7.4): 2.4205785
• Log P: 2.84033
• 摩尔折射率: 108.1065 cm^3
• 极化性: 37.111786 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.66
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6