3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 477641
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(NC(=O)C2CCC2)c(cc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(ccc1C)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-5-11-22-19(14)13-24(3)21(26)17-10-9-15(2)18(12-17)23-20(25)16-7-4-8-16/h5-6,9-12,16H,4,7-8,13H2,1-3H3,(H,23,25)
• InChIKey: IYZYMOAOZZDOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclobutaneamido-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-[(cyclobutylcarbonyl)amino]-N,4-dimethyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.791201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.291384
• LogD (pH = 7.4): 3.347658
• Log P: 3.348429
• 摩尔折射率: 103.8089 cm^3
• 极化性: 38.739067 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5