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

• ChemBase编号: 415436
• 分子式: C23H25ClN4O
• 平均质量: 408.9238
• 单一同位素质量: 408.17168912
• SMILES: n1c(noc1CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O/c24-20-8-6-17(7-9-20)23-25-22(29-26-23)16-27-10-3-11-28(13-12-27)21-14-18-4-1-2-5-19(18)15-21/h1-2,4-9,21H,3,10-16H2
• InChIKey: JVYDSUZGTNVTGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4464592
• LogD (pH = 7.4): 3.0533135
• Log P: 4.8046665
• 摩尔折射率: 128.0226 cm^3
• 极化性: 45.188435 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.73
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4