7-fluoro-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 339445
• 分子式: C25H27F2N3O2
• 平均质量: 439.4975864
• 单一同位素质量: 439.20713356
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCN(c2ccc(cc2)F)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CC1CCCO1)F
• InChI: InChI=1S/C25H27F2N3O2/c26-20-5-7-22(8-6-20)29-11-9-28(10-12-29)16-19-14-18-3-4-21(27)15-24(18)30(25(19)31)17-23-2-1-13-32-23/h3-8,14-15,23H,1-2,9-13,16-17H2
• InChIKey: XKGJAZALLBQSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1-(oxolan-2-ylmethyl)quinolin-2-one
• 别名: 7-fluoro-3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-1-(tetrahydro-2-furanylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7378937
• LogD (pH = 7.4): 3.3742635
• Log P: 3.7269669
• 摩尔折射率: 121.4898 cm^3
• 极化性: 45.3945 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.51
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5