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

• ChemBase编号: 522403
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1c(noc1CN1CCN(c2c(C)cccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H23ClN4O/c1-16-6-2-3-9-19(16)26-11-5-10-25(12-13-26)15-20-23-21(24-27-20)17-7-4-8-18(22)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
• InChIKey: RLDNQLFFANXMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.206642
• LogD (pH = 7.4): 4.8504457
• Log P: 5.207999
• 摩尔折射率: 121.2149 cm^3
• 极化性: 41.923298 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.57
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4