[(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 649899
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1cc(CN(Cc2cccc3c2ccnc3)C)c(cc1OC)F
• InChI: InChI=1S/C20H21FN2O2/c1-23(12-15-6-4-5-14-11-22-8-7-17(14)15)13-16-9-19(24-2)20(25-3)10-18(16)21/h4-11H,12-13H2,1-3H3
• InChIKey: DTNOMXLQZDTAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [(2-fluoro-4,5-dimethoxyphenyl)methyl](isoquinolin-5-ylmethyl)methylamine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)(isoquinolin-5-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0015267
• LogD (pH = 7.4): 2.7762752
• Log P: 3.2382793
• 摩尔折射率: 96.6494 cm^3
• 极化性: 38.26498 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.66
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6