N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 787842
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C23H23FN2O3/c1-28-21-8-5-19(13-22(21)29-2)16-26(15-18-9-11-25-12-10-18)23(27)14-17-3-6-20(24)7-4-17/h3-13H,14-16H2,1-2H3
• InChIKey: DRNUKSXACVRLFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2004366
• LogD (pH = 7.4): 3.3084173
• Log P: 3.310037
• 摩尔折射率: 109.1923 cm^3
• 极化性: 41.875614 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.89
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6