N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 462995
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: n1c(onc1CC)c1ccc(NC(=O)N2CCC3(OC(=O)NC3)CCC2)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H23N5O4/c1-2-15-22-16(28-23-15)13-4-6-14(7-5-13)21-17(25)24-10-3-8-19(9-11-24)12-20-18(26)27-19/h4-7H,2-3,8-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: TUCHJLHSLXNPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4259815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3628757
• LogD (pH = 7.4): 2.3628724
• Log P: 2.3628762
• 摩尔折射率: 113.3745 cm^3
• 极化性: 38.73838 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.73
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 3