N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4-fluorobenzamide

• ChemBase编号: 862344
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: c12c(c(cc(n1)CNCCNC(=O)c1ccc(cc1)F)O)cccc2Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H17ClFN3O2/c20-16-3-1-2-15-17(25)10-14(24-18(15)16)11-22-8-9-23-19(26)12-4-6-13(21)7-5-12/h1-7,10,22H,8-9,11H2,(H,23,26)(H,24,25)
• InChIKey: STZLLBKAPCAMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4-fluorobenzamide
• IUPAC传统名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4-fluorobenzamide
• 别名: N-(2-{[(8-chloro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.941718
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1249685
• LogD (pH = 7.4): 2.7301571
• Log P: 3.0899398
• 摩尔折射率: 97.7713 cm^3
• 极化性: 38.56914 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 3.87
• LOG S: -5.23
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6