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

• ChemBase编号: 667177
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H24FN3O3/c22-17-4-3-15-10-16(21(27)23-20(15)11-17)12-24-6-7-25(18(13-24)5-8-26)14-19-2-1-9-28-19/h1-4,9-11,18,26H,5-8,12-14H2,(H,23,27)
• InChIKey: HFVLJISPOBGSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-{[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7263069
• LogD (pH = 7.4): 1.0204548
• Log P: 1.6248343
• 摩尔折射率: 107.2357 cm^3
• 极化性: 39.960583 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 72.71 Å^2
• 可自由旋转的化学键: 6