1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 576820
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(noc1c1ccccc1)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N4OS/c1-2-6-15(7-3-1)17-19-18(20-23-17)22-10-5-9-21(11-12-22)14-16-8-4-13-24-16/h1-4,6-8,13H,5,9-12,14H2
• InChIKey: UEMHZHHCMGRBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2052834
• LogD (pH = 7.4): 2.9689596
• Log P: 4.0073056
• 摩尔折射率: 108.5683 cm^3
• 极化性: 36.93729 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.19
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4