1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane

• ChemBase编号: 321561
• 分子式: C14H15ClF3N5O
• 平均质量: 361.7500096
• 单一同位素质量: 361.09172247
• SMILES: c1(oc(nn1)C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H15ClF3N5O/c1-9-20-21-13(24-9)23-4-2-3-22(5-6-23)12-11(15)7-10(8-19-12)14(16,17)18/h7-8H,2-6H2,1H3
• InChIKey: BXKFBLYPGNCDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane
• 别名: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5224214
• LogD (pH = 7.4): 2.526865
• Log P: 2.526922
• 摩尔折射率: 85.6753 cm^3
• 极化性: 29.948566 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.86
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3