3-{[(diphenylmethyl)amino]methyl}-7-fluoro-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 688845
• 分子式: C29H24FN3O
• 平均质量: 449.5187632
• 单一同位素质量: 449.19034062
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNC(c1ccccc1)c1ccccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H24FN3O/c30-25-15-14-23-17-24(29(34)33(27(23)18-25)20-26-13-7-8-16-31-26)19-32-28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,28,32H,19-20H2
• InChIKey: ZYJNENHTXUTGFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8211884
• LogD (pH = 7.4): 4.557101
• Log P: 5.141374
• 摩尔折射率: 132.0043 cm^3
• 极化性: 50.743572 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7