N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 694565
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C22H20N2O4/c1-13-10-21(26)28-19-9-14(2)18(11-17(13)19)23-20(25)7-8-24-12-15-5-3-4-6-16(15)22(24)27/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,25)
• InChIKey: DKOVKXIRXNOZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.392422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7946932
• LogD (pH = 7.4): 2.7946932
• Log P: 2.7946932
• 摩尔折射率: 107.3595 cm^3
• 极化性: 39.568367 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4