6-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 616337
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NC1(CCCC1)CN1CCOCC1)F
• InChI: InChI=1S/C20H26FN3O3/c21-14-3-4-17-15(11-14)16(12-18(25)22-17)19(26)23-20(5-1-2-6-20)13-24-7-9-27-10-8-24/h3-4,11,16H,1-2,5-10,12-13H2,(H,22,25)(H,23,26)
• InChIKey: DBFKLDZSQUXVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[1-(4-morpholinylmethyl)cyclopentyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12513767
• LogD (pH = 7.4): 1.2338898
• Log P: 1.3774134
• 摩尔折射率: 100.7575 cm^3
• 极化性: 38.25185 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: 0.93
• LOG S: -2.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4