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

• ChemBase编号: 596886
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-13-16(12-24-8-4-7-23(2)9-10-24)22-17(25-13)14-5-3-6-15(11-14)18(19,20)21/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: LXXUBZHOSPSILC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1651836
• LogD (pH = 7.4): 1.5397604
• Log P: 2.9472651
• 摩尔折射率: 101.9284 cm^3
• 极化性: 34.545338 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3