7-fluoro-3-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 426303
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCOCC1)Cc1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccncc1)c(=O)c(c2)CN1CCOCC1
• InChI: InChI=1S/C20H20FN3O2/c21-18-2-1-16-11-17(14-23-7-9-26-10-8-23)20(25)24(19(16)12-18)13-15-3-5-22-6-4-15/h1-6,11-12H,7-10,13-14H2
• InChIKey: OMOUNLAYDFNQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-(4-morpholinylmethyl)-1-(4-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6766576
• LogD (pH = 7.4): 1.6743073
• Log P: 1.7157365
• 摩尔折射率: 98.0003 cm^3
• 极化性: 37.041832 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4