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

• ChemBase编号: 824899
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(on1)CN1CCN(C2CCCCC2)CCC1)c1sccc1
• Canonical SMILES: C1CCC(CC1)N1CCCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C18H26N4OS/c1-2-6-15(7-3-1)22-10-5-9-21(11-12-22)14-17-19-18(20-23-17)16-8-4-13-24-16/h4,8,13,15H,1-3,5-7,9-12,14H2
• InChIKey: AQTIHUSZEOAVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-cyclohexyl-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): -0.05754978
• LogD (pH = 7.4): 1.2034307
• Log P: 3.4838722
• 摩尔折射率: 108.7745 cm^3
• 极化性: 38.084072 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: 3.67
• LOG S: -2.05
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4