[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amine

• ChemBase编号: 686968
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c1(nc(sc1C)C)C(N(Cc1oc(nn1)C(C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C14H22N4OS/c1-8(2)14-17-16-12(19-14)7-18(6)9(3)13-10(4)20-11(5)15-13/h8-9H,7H2,1-6H3
• InChIKey: NWNUSDOBRGPSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.8785868
• LogD (pH = 7.4): 2.1338098
• Log P: 2.1382632
• 摩尔折射率: 81.7851 cm^3
• 极化性: 30.686535 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.41
• LOG S: -2.4
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5