2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 823139
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H22N2O3/c1-15-13-18(24)17(14-22-15)20(25)23-11-4-8-21(10-12-23)9-7-16-5-2-3-6-19(16)26-21/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3,(H,22,24)
• InChIKey: NTRPXNSXUYHIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-pyridin-4-one
• 别名: 2-methyl-5-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 12.123712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1579618
• LogD (pH = 7.4): 2.1579547
• Log P: 2.1579626
• 摩尔折射率: 102.517 cm^3
• 极化性: 38.207264 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.38
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1