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

• ChemBase编号: 586181
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(nc(on1)CN1Cc2c(OCC1)cccc2)c1sccc1
• Canonical SMILES: C1CN(Cc2onc(n2)c2cccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C16H15N3O2S/c1-2-5-13-12(4-1)10-19(7-8-20-13)11-15-17-16(18-21-15)14-6-3-9-22-14/h1-6,9H,7-8,10-11H2
• InChIKey: QRONLJXNBKRWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.695019
• LogD (pH = 7.4): 3.2295623
• Log P: 3.2432046
• 摩尔折射率: 95.9516 cm^3
• 极化性: 32.827877 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.27
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3