4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 477749
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c23-19-8-3-1-6-16(19)15-25-10-5-11-26(13-12-25)22(28)18-14-21(27)24-20-9-4-2-7-17(18)20/h1-4,6-9,14H,5,10-13,15H2,(H,24,27)
• InChIKey: KZRAKDDYESSXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-quinolin-2-one
• 别名: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.376872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84211725
• LogD (pH = 7.4): 2.3064806
• Log P: 2.5028934
• 摩尔折射率: 108.6385 cm^3
• 极化性: 40.28795 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3