7-fluoro-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 361480
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H21FN2O2/c1-12-9-15(14-6-5-13(19)10-16(14)20-12)17(22)21-18(11-23-2)7-3-4-8-18/h5-6,9-10H,3-4,7-8,11H2,1-2H3,(H,21,22)
• InChIKey: HUHVVXFBMWETAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[1-(methoxymethyl)cyclopentyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[1-(methoxymethyl)cyclopentyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.200115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.709563
• LogD (pH = 7.4): 2.7107687
• Log P: 2.710784
• 摩尔折射率: 86.1086 cm^3
• 极化性: 34.046333 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.85
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4