2-(cyclohexylmethyl)-4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}morpholine

• ChemBase编号: 525670
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nnc(o1)CN1CC(OCC1)CC1CCCCC1)c1occc1
• Canonical SMILES: C1CCC(CC1)CC1OCCN(C1)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C18H25N3O3/c1-2-5-14(6-3-1)11-15-12-21(8-10-22-15)13-17-19-20-18(24-17)16-7-4-9-23-16/h4,7,9,14-15H,1-3,5-6,8,10-13H2
• InChIKey: FSEAQXUPTFQHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}morpholine
• 别名: 2-(cyclohexylmethyl)-4-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9466082
• LogD (pH = 7.4): 2.3672802
• Log P: 2.3764305
• 摩尔折射率: 101.5135 cm^3
• 极化性: 35.468716 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.63
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5