4-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-4-oxobutanamide

• ChemBase编号: 634054
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H19FN2O2/c1-24(14-17-4-2-3-16-13-23-12-11-19(16)17)21(26)10-9-20(25)15-5-7-18(22)8-6-15/h2-8,11-13H,9-10,14H2,1H3
• InChIKey: JWTKPQHDCQNKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-(5-isoquinolinylmethyl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.013182
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5255618
• LogD (pH = 7.4): 2.6335256
• Log P: 2.635145
• 摩尔折射率: 98.092 cm^3
• 极化性: 38.484287 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6