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

• ChemBase编号: 465598
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: c1(nnc(o1)C)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)Cc1nnc(o1)C
• InChI: InChI=1S/C13H20N4OS/c1-10-14-15-13(18-10)8-17(4)7-12-5-11(9-19-12)6-16(2)3/h5,9H,6-8H2,1-4H3
• InChIKey: YGIBMIXGGYGSPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8744416
• LogD (pH = 7.4): -0.31235138
• Log P: 0.67106473
• 摩尔折射率: 79.3392 cm^3
• 极化性: 29.554422 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: 1.28
• LOG S: -1.33
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6