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

• ChemBase编号: 473185
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c1-11(15-8-9-25-23-15)24(3)10-16-12(2)26-17(22-16)13-4-6-14(7-5-13)18(19,20)21/h4-9,11H,10H2,1-3H3
• InChIKey: JUCXZELPUKEBNM-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)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.253899
• LogD (pH = 7.4): 3.766749
• Log P: 3.7794406
• 摩尔折射率: 101.0392 cm^3
• 极化性: 33.88887 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.78
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5