N-[(4-ethylphenyl)methyl]-N,2-dimethyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 567345
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: c1(C(=O)N(Cc2ccc(cc2)CC)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C23H24N2O/c1-4-18-10-12-19(13-11-18)16-25(3)23(26)22-17(2)24-15-14-21(22)20-8-6-5-7-9-20/h5-15H,4,16H2,1-3H3
• InChIKey: ARSSUAYSARBMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N,2-dimethyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N,2-dimethyl-4-phenylpyridine-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N,2-dimethyl-4-phenylnicotinamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4088745
• LogD (pH = 7.4): 4.5131044
• Log P: 4.5146246
• 摩尔折射率: 106.7554 cm^3
• 极化性: 41.95019 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.18
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5