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

• ChemBase编号: 373609
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(11-23(2)15-7-9-24-10-8-15)22-17(25-12)13-3-5-14(6-4-13)18(19,20)21/h3-6,15H,7-11H2,1-2H3
• InChIKey: GKDZGKUKBDHPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3130606
• LogD (pH = 7.4): 2.086258
• Log P: 3.001372
• 摩尔折射率: 99.4884 cm^3
• 极化性: 33.7577 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.52
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4