3,3,3-trifluoro-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide

• ChemBase编号: 751947
• 分子式: C14H13F3N2O
• 平均质量: 282.2610296
• 单一同位素质量: 282.09799771
• SMILES: C(=O)(CC(F)(F)F)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O/c1-19(13(20)7-14(15,16)17)9-11-4-2-3-10-8-18-6-5-12(10)11/h2-6,8H,7,9H2,1H3
• InChIKey: PEMGWPXGPPGVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3,3,3-trifluoro-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
• 别名: 3,3,3-trifluoro-N-(5-isoquinolinylmethyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.861681
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8687192
• LogD (pH = 7.4): 1.9765351
• Log P: 1.9783041
• 摩尔折射率: 68.7246 cm^3
• 极化性: 26.51998 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: 2.07
• LOG S: -3.03
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4