2-(4-fluorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 775811
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H17FN2O2/c1-22(19(23)13-24-17-7-5-16(20)6-8-17)12-15-4-2-3-14-11-21-10-9-18(14)15/h2-11H,12-13H2,1H3
• InChIKey: FHLHPMFSQNCTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(4-fluorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.574175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4633667
• LogD (pH = 7.4): 2.5713274
• Log P: 2.5729468
• 摩尔折射率: 89.3437 cm^3
• 极化性: 35.425148 Å^3
• 极化表面积: 42.43 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: 2.3
• LOG S: -3.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5