N-cyclohexyl-3-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)formamido]propanamide

• ChemBase编号: 645049
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H23N3O4/c1-23-14-10-18-12(9-13(14)20)16(22)17-8-7-15(21)19-11-5-3-2-4-6-11/h9-11H,2-8H2,1H3,(H,17,22)(H,18,20)(H,19,21)
• InChIKey: ZWWFNOOOTDDWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(5-methoxy-4-oxo-1H-pyridin-2-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.290376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11504732
• LogD (pH = 7.4): 0.10982686
• Log P: 0.115114674
• 摩尔折射率: 86.8763 cm^3
• 极化性: 32.63724 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: -1.07
• LOG S: -1.94
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 6