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

• ChemBase编号: 395083
• 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)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cccc(c1)c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C28H25FN2O3/c1-33-26-10-9-21(15-27(26)34-2)19-31(18-20-11-13-30-14-12-20)28(32)24-7-3-5-22(16-24)23-6-4-8-25(29)17-23/h3-17H,18-19H2,1-2H3
• InChIKey: SOCDSQBIVCFJDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8674994
• LogD (pH = 7.4): 4.975477
• Log P: 4.977097
• 摩尔折射率: 130.2771 cm^3
• 极化性: 50.76094 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: 4.15
• LOG S: -5.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6