7-fluoro-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 723072
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1nonc1C)CCc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNCc1nonc1C
• InChI: InChI=1S/C22H21FN4O2/c1-15-20(26-29-25-15)14-24-13-18-11-17-7-8-19(23)12-21(17)27(22(18)28)10-9-16-5-3-2-4-6-16/h2-8,11-12,24H,9-10,13-14H2,1H3
• InChIKey: AYCYMZCIKBMMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)quinolin-2-one
• 别名: 7-fluoro-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4727591
• LogD (pH = 7.4): 2.522625
• Log P: 2.583683
• 摩尔折射率: 109.5955 cm^3
• 极化性: 40.771294 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7