1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)azepane

• ChemBase编号: 321247
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1c1ccc(CN2CCCCCC2)cc1)C1COCC1
• Canonical SMILES: C1CCCN(CC1)Cc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H25N3O2/c1-2-4-11-22(10-3-1)13-15-5-7-16(8-6-15)19-20-18(21-24-19)17-9-12-23-14-17/h5-8,17H,1-4,9-14H2
• InChIKey: KNYVXWRXTKHEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)azepane
• IUPAC传统名: 1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)azepane
• 别名: 1-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.011901235
• LogD (pH = 7.4): 1.3058947
• Log P: 3.5344644
• 摩尔折射率: 105.6815 cm^3
• 极化性: 36.64832 Å^3
• 极化表面积: 51.39 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: 2.83
• LOG S: -3.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4