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

• ChemBase编号: 666842
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c(noc1CN1CCN(c2ccccc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H21ClN4O/c21-17-7-4-6-16(14-17)20-22-19(26-23-20)15-24-10-5-11-25(13-12-24)18-8-2-1-3-9-18/h1-4,6-9,14H,5,10-13,15H2
• InChIKey: RESZZLDXBNUZDS-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-phenyl-1,4-diazepane
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-diazepane
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.681318
• LogD (pH = 7.4): 4.3355703
• Log P: 4.7081923
• 摩尔折射率: 116.1737 cm^3
• 极化性: 40.15875 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.93
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4