6-cyano-N-methyl-N-[(4-phenoxyphenyl)methyl]pyridine-3-carboxamide

• ChemBase编号: 749527
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: C(=O)(c1cnc(C#N)cc1)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H17N3O2/c1-24(21(25)17-9-10-18(13-22)23-14-17)15-16-7-11-20(12-8-16)26-19-5-3-2-4-6-19/h2-12,14H,15H2,1H3
• InChIKey: SDITUWIYIDSNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-methyl-N-[(4-phenoxyphenyl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-methyl-N-[(4-phenoxyphenyl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-methyl-N-(4-phenoxybenzyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5202723
• LogD (pH = 7.4): 3.5202727
• Log P: 3.5202727
• 摩尔折射率: 98.9759 cm^3
• 极化性: 37.70197 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.57
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 5