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

• ChemBase编号: 377884
• 分子式: C28H25FN2O3
• 平均质量: 456.5081032
• 单一同位素质量: 456.18492089
• SMILES: N(C(=O)c1cc(c2cc(F)ccc2)ccc1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccc(c1)c1cccc(c1)F)Cc1ccccn1
• InChI: InChI=1S/C28H25FN2O3/c1-33-26-13-12-20(15-27(26)34-2)18-31(19-25-11-3-4-14-30-25)28(32)23-9-5-7-21(16-23)22-8-6-10-24(29)17-22/h3-17H,18-19H2,1-2H3
• InChIKey: AGIIXOOGIHXSGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0409093
• LogD (pH = 7.4): 5.0583415
• Log P: 5.0585685
• 摩尔折射率: 129.7549 cm^3
• 极化性: 50.76205 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -6.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6