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

• ChemBase编号: 593407
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-2-9-22(10-3-1)29-18-23-25-24(30-26-23)17-27-11-6-12-28(14-13-27)21-15-19-7-4-5-8-20(19)16-21/h1-5,7-10,21H,6,11-18H2
• InChIKey: WQIHHLHJKXFFMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54517263
• LogD (pH = 7.4): 2.1490915
• Log P: 3.8852782
• 摩尔折射率: 118.3932 cm^3
• 极化性: 45.15306 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.74
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6