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

• ChemBase编号: 761896
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: o1c(nnc1NCC(c1oc(cc1)C)N(C)C)C1CCC1
• Canonical SMILES: CN(C(c1ccc(o1)C)CNc1nnc(o1)C1CCC1)C
• InChI: InChI=1S/C15H22N4O2/c1-10-7-8-13(20-10)12(19(2)3)9-16-15-18-17-14(21-15)11-5-4-6-11/h7-8,11-12H,4-6,9H2,1-3H3,(H,16,18)
• InChIKey: DHIDCESAFFPUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: (5-cyclobutyl-1,3,4-oxadiazol-2-yl)[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 10.988143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8011301
• LogD (pH = 7.4): 0.9315252
• Log P: 1.5218359
• 摩尔折射率: 82.9341 cm^3
• 极化性: 30.27494 Å^3
• 极化表面积: 67.33 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: 1
• Log P: 2.3
• LOG S: -2.24
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6