7-fluoro-N-[2-(morpholin-4-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 502380
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCCN1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C16H18FN3O3/c17-11-1-2-12-13(10-15(21)19-14(12)9-11)16(22)18-3-4-20-5-7-23-8-6-20/h1-2,9-10H,3-8H2,(H,18,22)(H,19,21)
• InChIKey: JFGXXEMAVDORIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29637718
• LogD (pH = 7.4): 0.42359114
• Log P: 0.447809
• 摩尔折射率: 85.3073 cm^3
• 极化性: 31.461496 Å^3
• 极化表面积: 70.67 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: 0.28
• LOG S: -3.08
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4