3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 780420
• 分子式: C19H14FN3O
• 平均质量: 319.3323632
• 单一同位素质量: 319.1120903
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H14FN3O/c1-23(19(24)16-7-13(10-21)8-17(20)9-16)12-15-4-2-3-14-11-22-6-5-18(14)15/h2-9,11H,12H2,1H3
• InChIKey: QLZVVICLCRUHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 3-cyano-5-fluoro-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6567552
• LogD (pH = 7.4): 2.764695
• Log P: 2.7663138
• 摩尔折射率: 89.7737 cm^3
• 极化性: 34.518353 Å^3
• 极化表面积: 56.99 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3