3-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 509023
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C19H23N3O2/c1-13-8-9-20-18(10-13)11-14(2)22(4)19(24)16-6-5-7-17(12-16)21-15(3)23/h5-10,12,14H,11H2,1-4H3,(H,21,23)
• InChIKey: UQZLRMNIXHROFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-acetamido-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 3-(acetylamino)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.988193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0669703
• LogD (pH = 7.4): 2.2610319
• Log P: 2.2642303
• 摩尔折射率: 95.8857 cm^3
• 极化性: 35.86081 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: 1.5
• LOG S: -1.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5