4-cyclopentyl-N-(4-oxo-4H-chromen-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 554235
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H25N3O3/c24-18-8-13-26-19-7-6-15(14-17(18)19)21-20(25)23-10-3-9-22(11-12-23)16-4-1-2-5-16/h6-8,13-14,16H,1-5,9-12H2,(H,21,25)
• InChIKey: RYHQWTWURQDCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(4-oxo-4H-chromen-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(4-oxochromen-6-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-cyclopentyl-N-(4-oxo-4H-chromen-6-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.572692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44692597
• LogD (pH = 7.4): 1.32405
• Log P: 2.2827787
• 摩尔折射率: 101.9499 cm^3
• 极化性: 38.271275 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2