2-(dimethylamino)-2-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 750765
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C21H22FN3O/c1-24(2)20(18-9-4-5-10-19(18)22)21(26)25(3)14-16-8-6-7-15-13-23-12-11-17(15)16/h4-13,20H,14H2,1-3H3
• InChIKey: BLYSMZSKQIABOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9020605
• LogD (pH = 7.4): 2.848364
• Log P: 2.883971
• 摩尔折射率: 101.1685 cm^3
• 极化性: 39.968227 Å^3
• 极化表面积: 36.44 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: 3.08
• LOG S: -4.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5