4-[2-(2-hydroxyethoxy)ethyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperazine-1-carboxamide

• ChemBase编号: 758287
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H25N3O5/c1-14-12-18(24)27-17-13-15(2-3-16(14)17)20-19(25)22-6-4-21(5-7-22)8-10-26-11-9-23/h2-3,12-13,23H,4-11H2,1H3,(H,20,25)
• InChIKey: GIFXDHRHVZFJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-hydroxyethoxy)ethyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(2-hydroxyethoxy)ethyl]-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
• 别名: 4-[2-(2-hydroxyethoxy)ethyl]-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.035955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6673652
• LogD (pH = 7.4): 0.46756452
• Log P: 0.54431325
• 摩尔折射率: 102.5496 cm^3
• 极化性: 38.599228 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.26
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 6