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

• ChemBase编号: 338831
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C23H24N2O4/c1-27-20-7-5-19(6-8-20)23(26)25(15-17-10-12-24-13-11-17)16-18-4-9-21(28-2)22(14-18)29-3/h4-14H,15-16H2,1-3H3
• InChIKey: PUNISASGSICFDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.919901
• LogD (pH = 7.4): 3.0278788
• Log P: 3.0294983
• 摩尔折射率: 111.3877 cm^3
• 极化性: 42.67832 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.15
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5