2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-8-fluoroquinoline

• ChemBase编号: 667322
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: n1c(C(=O)N2CCN(C(=O)C3CCC3)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H22FN3O2/c21-16-7-2-4-14-8-9-17(22-18(14)16)20(26)24-11-3-10-23(12-13-24)19(25)15-5-1-6-15/h2,4,7-9,15H,1,3,5-6,10-13H2
• InChIKey: PQQJWWNQEBEPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-8-fluoroquinoline
• IUPAC传统名: 2-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-8-fluoroquinoline
• 别名: 2-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3157833
• LogD (pH = 7.4): 2.3157837
• Log P: 2.3157837
• 摩尔折射率: 95.8824 cm^3
• 极化性: 37.611347 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2