N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 328133
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(C)ccc1NC(=O)C(C)C)C
• InChI: InChI=1S/C21H27N3O2/c1-6-16-8-9-17(22-12-16)13-24(5)21(26)18-11-15(4)7-10-19(18)23-20(25)14(2)3/h7-12,14H,6,13H2,1-5H3,(H,23,25)
• InChIKey: JOYZXPKESBYOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-2-(isobutyrylamino)-N,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.72825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.413322
• LogD (pH = 7.4): 4.4614997
• Log P: 4.462155
• 摩尔折射率: 105.6111 cm^3
• 极化性: 39.4677 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: 3.15
• LOG S: -3.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6