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

• ChemBase编号: 588785
• 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)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H22N2O3/c1-15-13-17(14-19(24)22-15)20(25)23-11-4-8-21(10-12-23)9-7-16-5-2-3-6-18(16)26-21/h2-3,5-7,9,13-14H,4,8,10-12H2,1H3,(H,22,24)
• InChIKey: OTILXHGXDDCIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-({spiro[azepane-4,2'-chromene]-1-yl}carbonyl)-1H-pyridin-2-one
• 别名: 6-methyl-4-(1H-spiro[azepane-4,2'-chromen]-1-ylcarbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7488803
• LogD (pH = 7.4): 1.7487793
• Log P: 1.7488836
• 摩尔折射率: 102.8708 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: 1.77
• LOG S: -3.27
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 1