N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-3-propanamidobenzamide

• ChemBase编号: 739448
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C(Cc1ncccc1C)C)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-5-19(24)22-17-10-6-9-16(13-17)20(25)23(4)15(3)12-18-14(2)8-7-11-21-18/h6-11,13,15H,5,12H2,1-4H3,(H,22,24)
• InChIKey: SIAVLWJBWVEBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8355463
• LogD (pH = 7.4): 2.9628515
• Log P: 2.9647663
• 摩尔折射率: 100.5126 cm^3
• 极化性: 37.704132 Å^3
• 极化表面积: 62.3 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: 1.98
• LOG S: -2.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6