N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 458439
• 分子式: C12H18N4OS
• 平均质量: 266.36252
• 单一同位素质量: 266.12013222
• SMILES: c1(C(CNc2oc(nn2)C)N(C)C)c(ccs1)C
• Canonical SMILES: Cc1nnc(o1)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C12H18N4OS/c1-8-5-6-18-11(8)10(16(3)4)7-13-12-15-14-9(2)17-12/h5-6,10H,7H2,1-4H3,(H,13,15)
• InChIKey: ZJFXPCOMXGDQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N~1~,N~1~-dimethyl-N~2~-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(3-methyl-2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 11.282619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4575832
• LogD (pH = 7.4): 0.27676412
• Log P: 1.4639659
• 摩尔折射率: 75.3244 cm^3
• 极化性: 27.26669 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.35
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5