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

• ChemBase编号: 441284
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(9-22(2)14-6-7-23-10-14)21-16(24-11)12-4-3-5-13(8-12)17(18,19)20/h3-5,8,14H,6-7,9-10H2,1-2H3
• InChIKey: JUXZXKFEFFARSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)oxolan-3-amine
• IUPAC传统名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)oxolan-3-amine
• 别名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)tetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2168329
• LogD (pH = 7.4): 2.7197642
• Log P: 2.9414122
• 摩尔折射率: 94.623 cm^3
• 极化性: 31.936388 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.07
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4