N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 567153
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-16-11-12(18(24-16)8-3-4-9-18)17(23)19-10-7-15-20-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,23)(H,20,21)
• InChIKey: HVLZYANSWFUZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3176098
• LogD (pH = 7.4): 1.5404719
• Log P: 1.5443178
• 摩尔折射率: 86.9652 cm^3
• 极化性: 35.415627 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.37
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4