3-[1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 342734
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cc(=O)n(c2c1cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-24-19-10-6-5-9-17(19)18(15-21(24)27)22(28)25(14-12-20(23)26)13-11-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H2,23,26)
• InChIKey: IXXDNQYYTMPUES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(1-methyl-2-oxoquinolin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-1-methyl-2-oxo-N-(2-phenylethyl)-1,2-dihydroquinoline-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.958281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5138924
• LogD (pH = 7.4): 1.5138929
• Log P: 1.5138929
• 摩尔折射率: 107.9837 cm^3
• 极化性: 41.044796 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.24
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 7