2-(benzyloxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 565303
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N(C(=O)COCc1ccccc1)(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)COCc1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-22(20(23)15-24-14-16-6-3-2-4-7-16)13-18-9-5-8-17-12-21-11-10-19(17)18/h2-12H,13-15H2,1H3
• InChIKey: YZFACDBAFZKDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.795433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3541126
• LogD (pH = 7.4): 2.4620736
• Log P: 2.463693
• 摩尔折射率: 94.2312 cm^3
• 极化性: 37.672485 Å^3
• 极化表面积: 42.43 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: 2.83
• LOG S: -3.95
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6