N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 332052
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C22H21FN2O3/c1-27-20-8-7-17(13-21(20)28-2)15-25(14-16-9-11-24-12-10-16)22(26)18-5-3-4-6-19(18)23/h3-13H,14-15H2,1-2H3
• InChIKey: QZESBZARIZIPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-2-fluoro-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2202742
• LogD (pH = 7.4): 3.328252
• Log P: 3.3298714
• 摩尔折射率: 105.1409 cm^3
• 极化性: 39.825676 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.62
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5