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

• ChemBase编号: 488251
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(oc(nn1)C)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nnc(o1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C14H19N5O2/c1-11-17-18-14(21-11)16-10-13(12-3-2-4-15-9-12)19-5-7-20-8-6-19/h2-4,9,13H,5-8,10H2,1H3,(H,16,18)
• InChIKey: SIKNLWPJGMYATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7547011
• LogD (pH = 7.4): -0.40555573
• Log P: -0.39850977
• 摩尔折射率: 80.3109 cm^3
• 极化性: 29.606972 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.232874

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: 0.54
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5