4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1,4-oxazepane

• ChemBase编号: 858273
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C19H19FN4O2/c20-16-5-2-14(3-6-16)12-17-22-19(26-23-17)15-4-7-18(21-13-15)24-8-1-10-25-11-9-24/h2-7,13H,1,8-12H2
• InChIKey: IHOHOPHFHUTROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1,4-oxazepane
• IUPAC传统名: 4-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-1,4-oxazepane
• 别名: 4-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6050978
• LogD (pH = 7.4): 3.6844273
• Log P: 3.6855433
• 摩尔折射率: 107.8635 cm^3
• 极化性: 36.16381 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4