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

• ChemBase编号: 318369
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C23H24N2O4/c1-27-20-7-5-4-6-19(20)23(26)25(15-17-10-12-24-13-11-17)16-18-8-9-21(28-2)22(14-18)29-3/h4-14H,15-16H2,1-3H3
• InChIKey: LWDQQAGDPFZCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-2-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: 42.681026 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: -3.26
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5