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

• ChemBase编号: 658565
• 分子式: C21H22F3N5O
• 平均质量: 417.4274896
• 单一同位素质量: 417.17764501
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCN(CC1)c1ncccn1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O/c1-15-18(27-19(30-15)16-4-6-17(7-5-16)21(22,23)24)14-28-10-3-11-29(13-12-28)20-25-8-2-9-26-20/h2,4-9H,3,10-14H2,1H3
• InChIKey: AWQOHRRFIPTZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6467811
• LogD (pH = 7.4): 3.2649136
• Log P: 3.593661
• 摩尔折射率: 119.0372 cm^3
• 极化性: 40.158245 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.11
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4