8-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 514781
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-5-3-4-14-17(25)12-16(22-18(14)15)19(26)23-20(6-1-2-7-20)13-24-8-10-27-11-9-24/h3-5,12H,1-2,6-11,13H2,(H,22,25)(H,23,26)
• InChIKey: NWCQXMLWGJCZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3743553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3060492
• LogD (pH = 7.4): 1.8687036
• Log P: 1.9740497
• 摩尔折射率: 102.6557 cm^3
• 极化性: 38.000748 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: 2.37
• LOG S: -3.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4