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

• ChemBase编号: 598599
• 分子式: C19H19F3N2OS
• 平均质量: 380.4271696
• 单一同位素质量: 380.1170189
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2OS/c1-12(17-8-5-9-26-17)24(3)11-16-13(2)25-18(23-16)14-6-4-7-15(10-14)19(20,21)22/h4-10,12H,11H2,1-3H3
• InChIKey: ZNCJBTHXFAJLBG-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)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-methyl-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.039343
• LogD (pH = 7.4): 4.701962
• Log P: 5.0941153
• 摩尔折射率: 106.9342 cm^3
• 极化性: 36.48844 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5