N-{2-[(2,5,7-trimethylquinolin-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 459253
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-10-7-11(2)16-14(9-12(3)20-15(16)8-10)17(22)19-6-5-18-13(4)21/h7-9H,5-6H2,1-4H3,(H,18,21)(H,19,22)
• InChIKey: CFMJWBKQAJIGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,5,7-trimethylquinolin-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(2,5,7-trimethylquinolin-4-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.025083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3554316
• LogD (pH = 7.4): 1.3849032
• Log P: 1.3852925
• 摩尔折射率: 86.0219 cm^3
• 极化性: 33.64262 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.43
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4