N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 844656
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1cnccc1)c1cc(cnc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cncc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-16-10-19(13-23-11-16)21(25)24(14-17-6-5-9-22-12-17)15-18-7-3-4-8-20(18)26-2/h3-13H,14-15H2,1-2H3
• InChIKey: BYQWBEYEYWUSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxybenzyl)-5-methyl-N-(pyridin-3-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5535963
• LogD (pH = 7.4): 2.639391
• Log P: 2.6405897
• 摩尔折射率: 101.3456 cm^3
• 极化性: 38.512302 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.47
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6