7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide

• ChemBase编号: 855777
• 分子式: C20H14ClN3O3
• 平均质量: 379.79646
• 单一同位素质量: 379.072369
• SMILES: C1(=O)c2c(c3c1cc(cc3)Cl)cccc2C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H14ClN3O3/c21-11-4-5-13-14-2-1-3-15(18(14)19(26)16(13)8-11)20(27)22-7-6-12-9-17(25)24-10-23-12/h1-5,8-10H,6-7H2,(H,22,27)(H,23,24,25)
• InChIKey: ZRNXBLIYKZHBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide
• IUPAC传统名: 7-chloro-9-oxo-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]fluorene-1-carboxamide
• 别名: 7-chloro-9-oxo-N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-9H-fluorene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.431177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9607917
• LogD (pH = 7.4): 1.9572934
• Log P: 1.9608563
• 摩尔折射率: 103.3177 cm^3
• 极化性: 39.32352 Å^3
• 极化表面积: 87.63 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: 2
• Log P: 1.63
• LOG S: -4.47
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4