N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 376814
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CC3(CCC2)CCOCC3)cc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-21-22-17(26-14)15-3-5-16(6-4-15)20-18(24)23-10-2-7-19(13-23)8-11-25-12-9-19/h3-6H,2,7-13H2,1H3,(H,20,24)
• InChIKey: LTTVFLRORGEPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.749351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2248608
• LogD (pH = 7.4): 1.2248591
• Log P: 1.2248609
• 摩尔折射率: 110.42 cm^3
• 极化性: 37.47886 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2