5-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 603424
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(oc(nn1)C)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Cc1nnc(o1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-13-17-18-14(21-13)16-12-15(6-4-2-3-5-7-15)19-8-10-20-11-9-19/h2-12H2,1H3,(H,16,18)
• InChIKey: TYOILLJMXAXPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-[(1-morpholin-4-ylcycloheptyl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.307868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65852886
• LogD (pH = 7.4): 0.9163619
• Log P: 1.2025304
• 摩尔折射率: 83.6898 cm^3
• 极化性: 31.222252 Å^3
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.46
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4