N-(isoquinolin-5-ylmethyl)-N-methyl-2-(trifluoromethyl)benzamide

• ChemBase编号: 790094
• 分子式: C19H15F3N2O
• 平均质量: 344.3304096
• 单一同位素质量: 344.11364777
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C(F)(F)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H15F3N2O/c1-24(12-14-6-4-5-13-11-23-10-9-15(13)14)18(25)16-7-2-3-8-17(16)19(20,21)22/h2-11H,12H2,1H3
• InChIKey: CUVINPVYPWKTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(trifluoromethyl)benzamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5358055
• LogD (pH = 7.4): 3.6437454
• Log P: 3.6453643
• 摩尔折射率: 89.8094 cm^3
• 极化性: 33.977062 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4