7-fluoro-N-(morpholin-2-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 348355
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCC1OCCNC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCC1CNCCO1
• InChI: InChI=1S/C15H16FN3O3/c16-9-1-2-11-12(6-14(20)19-13(11)5-9)15(21)18-8-10-7-17-3-4-22-10/h1-2,5-6,10,17H,3-4,7-8H2,(H,18,21)(H,19,20)
• InChIKey: VZZBYZYRQOHVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(morpholin-2-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(morpholin-2-ylmethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-(morpholin-2-ylmethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.970287
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5768406
• LogD (pH = 7.4): -0.8676622
• Log P: 0.12452814
• 摩尔折射率: 79.6828 cm^3
• 极化性: 29.633608 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.24
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3