N-[4-(4-methylphenyl)phenyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 636543
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N1CCC2(OCC2)CC1)Nc1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCO2)Nc1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)22-20(24)23-13-10-21(11-14-23)12-15-25-21/h2-9H,10-15H2,1H3,(H,22,24)
• InChIKey: WYXWIBFERBQYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methylphenyl)phenyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: N-[4-(4-methylphenyl)phenyl]-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: N-(4'-methylbiphenyl-4-yl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.396984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.258799
• LogD (pH = 7.4): 3.2587988
• Log P: 3.258799
• 摩尔折射率: 100.83 cm^3
• 极化性: 39.359165 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2