N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 700376
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(c1c(cc(cc1)C)C)(NC(=O)CCc1ccncc1)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1C)C)c1cccnc1)CCc1ccncc1
• InChI: InChI=1S/C22H23N3O/c1-16-5-7-20(17(2)14-16)22(19-4-3-11-24-15-19)25-21(26)8-6-18-9-12-23-13-10-18/h3-5,7,9-15,22H,6,8H2,1-2H3,(H,25,26)
• InChIKey: SGEGETUBKNBKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.094519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3918324
• LogD (pH = 7.4): 3.5698807
• Log P: 3.5725074
• 摩尔折射率: 103.3495 cm^3
• 极化性: 39.832504 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.59
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6