N-[4-(1H-imidazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 738400
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H24N4O2/c24-18(22-10-1-6-19(14-22)7-12-25-13-8-19)21-16-2-4-17(5-3-16)23-11-9-20-15-23/h2-5,9,11,15H,1,6-8,10,12-14H2,(H,21,24)
• InChIKey: OBWOYOIDHZRCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-imidazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-[4-(imidazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[4-(1H-imidazol-1-yl)phenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.805693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3834144
• LogD (pH = 7.4): 1.8262025
• Log P: 1.8587507
• 摩尔折射率: 107.9005 cm^3
• 极化性: 37.39272 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.04
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2