N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 849738
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)c1cccc(c1C)NCc1cccnc1)OC
• InChI: InChI=1S/C23H25N3O3/c1-16-20(7-4-8-21(16)25-14-17-6-5-11-24-13-17)23(27)26-15-18-12-19(28-2)9-10-22(18)29-3/h4-13,25H,14-15H2,1-3H3,(H,26,27)
• InChIKey: NVPMVHNVBNUBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-(2,5-dimethoxybenzyl)-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.336688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8754048
• LogD (pH = 7.4): 2.9486547
• Log P: 2.949693
• 摩尔折射率: 115.2628 cm^3
• 极化性: 43.064354 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 2.79
• LOG S: -3.14
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8