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

• ChemBase编号: 525017
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(nc(no1)C)C(N(Cc1scc(c1)CN(C)C)C)C
• Canonical SMILES: CN(Cc1csc(c1)CN(C(c1onc(n1)C)C)C)C
• InChI: InChI=1S/C14H22N4OS/c1-10(14-15-11(2)16-19-14)18(5)8-13-6-12(9-20-13)7-17(3)4/h6,9-10H,7-8H2,1-5H3
• InChIKey: HZUVYTULSAQRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.25441
• LogD (pH = 7.4): 1.494977
• Log P: 2.4974182
• 摩尔折射率: 83.7073 cm^3
• 极化性: 31.39069 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.73
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6