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

• ChemBase编号: 351844
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2occc2)CCC1)c1sccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H18N4O3S/c22-17(13-4-1-10-23-13)21-7-3-6-20(8-9-21)12-15-18-16(19-24-15)14-5-2-11-25-14/h1-2,4-5,10-11H,3,6-9,12H2
• InChIKey: ZOJPJMJERFFQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-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): 1.4023793
• LogD (pH = 7.4): 1.8746397
• Log P: 1.8856733
• 摩尔折射率: 105.0929 cm^3
• 极化性: 35.604797 Å^3
• 极化表面积: 75.61 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: 1.42
• LOG S: -1.75
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4