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

• ChemBase编号: 621559
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(C)C)C
• Canonical SMILES: CN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O/c1-10(2)21(4)9-14-11(3)22-15(20-14)12-5-7-13(8-6-12)16(17,18)19/h5-8,10H,9H2,1-4H3
• InChIKey: CPDIAHNFWUUYDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3276677
• LogD (pH = 7.4): 3.0938609
• Log P: 3.8135688
• 摩尔折射率: 90.1803 cm^3
• 极化性: 30.072758 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.99
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3