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

• ChemBase编号: 617100
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(nc(on1)CN1CCC(c2ccccc2)CCC1)c1sccc1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H21N3OS/c1-2-6-15(7-3-1)16-8-4-11-22(12-10-16)14-18-20-19(21-23-18)17-9-5-13-24-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2
• InChIKey: LSVIRMONPRZYOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1452835
• LogD (pH = 7.4): 3.911898
• Log P: 4.5676036
• 摩尔折射率: 108.2314 cm^3
• 极化性: 37.595432 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.99
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4