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

• ChemBase编号: 365120
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1CN1CCN(C2CCCCC2)CCC1)c1ncccc1
• Canonical SMILES: C1CCC(CC1)N1CCCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-2-7-16(8-3-1)24-12-6-11-23(13-14-24)15-18-21-19(22-25-18)17-9-4-5-10-20-17/h4-5,9-10,16H,1-3,6-8,11-15H2
• InChIKey: OIBULGCFQHLZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-cyclohexyl-4-{[3-(2-pyridinyl)-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): -0.5475668
• LogD (pH = 7.4): 0.7180515
• Log P: 2.9975874
• 摩尔折射率: 109.3557 cm^3
• 极化性: 38.52379 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.53
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4