N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-propanamidobenzamide

• ChemBase编号: 591557
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C19H23N3O2/c1-4-14-9-10-17(20-12-14)13-22(3)19(24)15-7-6-8-16(11-15)21-18(23)5-2/h6-12H,4-5,13H2,1-3H3,(H,21,23)
• InChIKey: VRMBHOIDWCMTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-propanamidobenzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-propanamidobenzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.839356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7069142
• LogD (pH = 7.4): 2.755094
• Log P: 2.755747
• 摩尔折射率: 95.9954 cm^3
• 极化性: 35.859974 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: 2.34
• LOG S: -2.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6