8-fluoro-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol

• ChemBase编号: 682417
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c12nc(cc(c1cccc2F)O)CN1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H19FN2O3/c21-17-3-1-2-16-18(25)9-15(22-20(16)17)11-23-6-7-26-19-5-4-13(12-24)8-14(19)10-23/h1-5,8-9,24H,6-7,10-12H2,(H,22,25)
• InChIKey: CMIQAFRMFZLEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[7-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2825496
• LogD (pH = 7.4): 2.6129105
• Log P: 2.620833
• 摩尔折射率: 96.1198 cm^3
• 极化性: 38.08179 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.74
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3