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

• ChemBase编号: 376911
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-11(2)22(8-9-23)10-15-12(3)24-16(21-15)13-4-6-14(7-5-13)17(18,19)20/h4-7,11,23H,8-10H2,1-3H3
• InChIKey: JPVNPPABNHUHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(propan-2-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[isopropyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol
• 别名: 2-[isopropyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8102494
• LogD (pH = 7.4): 2.5491662
• Log P: 3.123467
• 摩尔折射率: 96.4726 cm^3
• 极化性: 32.573486 Å^3
• 极化表面积: 49.5 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: 3.21
• LOG S: -3.13
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5