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

• ChemBase编号: 586917
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1n(cnn1)C)C
• Canonical SMILES: CN(Cc1nncn1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c1-11-14(8-24(2)9-15-23-21-10-25(15)3)22-16(26-11)12-5-4-6-13(7-12)17(18,19)20/h4-7,10H,8-9H2,1-3H3
• InChIKey: NQVHWZBZSHDZSF-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)[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: N-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)-N-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8120989
• LogD (pH = 7.4): 1.979959
• Log P: 1.9825798
• 摩尔折射率: 103.0202 cm^3
• 极化性: 33.77267 Å^3
• 极化表面积: 59.98 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: 3.12
• LOG S: -3.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5