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

• ChemBase编号: 446235
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1nccnc1
• Canonical SMILES: c1ncc(nc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-2-5-17-13-18(12-16(17)4-1)27-9-3-8-26(10-11-27)15-20-24-21(25-28-20)19-14-22-6-7-23-19/h1-2,4-7,14,18H,3,8-13,15H2
• InChIKey: VGXHYVKEUWVUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1908243
• LogD (pH = 7.4): 0.41710505
• Log P: 2.160057
• 摩尔折射率: 118.532 cm^3
• 极化性: 41.548542 Å^3
• 极化表面积: 71.18 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: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.46
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4