7-fluoro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 416758
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCC1(N2CCOCC2)CCCCC1)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H33FN4O2/c28-23-8-7-21-16-22(26(33)32(25(21)17-23)19-24-6-2-5-11-30-24)18-29-20-27(9-3-1-4-10-27)31-12-14-34-15-13-31/h2,5-8,11,16-17,29H,1,3-4,9-10,12-15,18-20H2
• InChIKey: PZQXSGWZFPNKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-[({[1-(4-morpholinyl)cyclohexyl]methyl}amino)methyl]-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.27
• LOG S: -3.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.42900097
• LogD (pH = 7.4): 1.4584773
• Log P: 3.1558442
• 摩尔折射率: 131.1063 cm^3
• 极化性: 50.721527 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1