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

• ChemBase编号: 609977
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1sccc1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-2-6-17-14-18(13-16(17)5-1)25-9-4-8-24(10-11-25)15-20-22-21(23-26-20)19-7-3-12-27-19/h1-3,5-7,12,18H,4,8-11,13-15H2
• InChIKey: OCUMAKWIMWRPTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53221565
• LogD (pH = 7.4): 2.136633
• Log P: 3.880109
• 摩尔折射率: 120.1077 cm^3
• 极化性: 41.99719 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: 3.48
• LOG S: -2.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4