2-(furan-2-yl)-N-(4-oxo-4H-chromen-6-yl)azepane-1-carboxamide

• ChemBase编号: 591510
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H20N2O4/c23-17-9-12-26-18-8-7-14(13-15(17)18)21-20(24)22-10-3-1-2-5-16(22)19-6-4-11-25-19/h4,6-9,11-13,16H,1-3,5,10H2,(H,21,24)
• InChIKey: QNOQMNCIDLZLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-(4-oxo-4H-chromen-6-yl)azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-(4-oxochromen-6-yl)azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-(4-oxo-4H-chromen-6-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.510485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1604192
• LogD (pH = 7.4): 3.1604187
• Log P: 3.1604192
• 摩尔折射率: 98.0379 cm^3
• 极化性: 36.57862 Å^3
• 极化表面积: 71.78 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: 2.71
• LOG S: -4.08
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 2