[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine

• ChemBase编号: 344182
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(noc1C1CCC1)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H24N4OS/c1-19(2)8-12-7-14(22-11-12)9-20(3)10-15-17-16(21-18-15)13-5-4-6-13/h7,11,13H,4-6,8-10H2,1-3H3
• InChIKey: RUHFCBUAWHTVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07754911
• LogD (pH = 7.4): 2.1507947
• Log P: 3.1083586
• 摩尔折射率: 91.2136 cm^3
• 极化性: 34.343315 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.42
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7