4-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 313740
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: n1c(noc1CN1CCN(C=O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C15H17ClN4O2/c16-13-4-1-3-12(9-13)15-17-14(22-18-15)10-19-5-2-6-20(11-21)8-7-19/h1,3-4,9,11H,2,5-8,10H2
• InChIKey: MMTJPDHNYKPUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98231655
• LogD (pH = 7.4): 1.9237319
• Log P: 1.9689372
• 摩尔折射率: 95.4559 cm^3
• 极化性: 32.509563 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3