1-(morpholin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 687600
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(oc(n1)CNC(=O)C1(N2CCOCC2)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-19(20(9-5-2-6-10-20)24-11-13-26-14-12-24)21-15-17-22-23-18(27-17)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,25)
• InChIKey: FKNRDZNGMCYZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(morpholin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1-carboxamide
• 别名: 1-morpholin-4-yl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.656321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8720431
• LogD (pH = 7.4): 1.6675382
• Log P: 1.697653
• 摩尔折射率: 112.8869 cm^3
• 极化性: 39.79018 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5