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

• ChemBase编号: 667703
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O3/c1-23-17-10-6-5-9-15(17)16(13-19(23)25)20(26)21-12-11-18(24)22-14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,21,26)(H,22,24)
• InChIKey: GEBUUDJDUOECON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3000287
• LogD (pH = 7.4): 1.300029
• Log P: 1.300029
• 摩尔折射率: 99.6303 cm^3
• 极化性: 38.09665 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5