7-fluoro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 841778
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCOc1ccccc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)n(CCOc1ccccc1)c(=O)c(c2)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C27H26FN3O4/c28-22-9-8-20-17-21(19-29-10-12-30(13-11-29)27(33)25-7-4-15-35-25)26(32)31(24(20)18-22)14-16-34-23-5-2-1-3-6-23/h1-9,15,17-18H,10-14,16,19H2
• InChIKey: SGQNVIHQJUYTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1-(2-phenoxyethyl)quinolin-2-one
• 别名: 7-fluoro-3-{[4-(2-furoyl)-1-piperazinyl]methyl}-1-(2-phenoxyethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3123262
• LogD (pH = 7.4): 3.0354774
• Log P: 3.0599208
• 摩尔折射率: 130.405 cm^3
• 极化性: 49.0903 Å^3
• 极化表面积: 66.23 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: 0
• Log P: 3.67
• LOG S: -3.73
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 7