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

• ChemBase编号: 389806
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C16H23N3O3/c1-19-11-5-8-13(16(19)22)15(21)17-10-9-14(20)18-12-6-3-2-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,17,21)(H,18,20)
• InChIKey: NKICHGMIOHRNML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17551434
• LogD (pH = 7.4): 0.17551453
• Log P: 0.17551453
• 摩尔折射率: 84.2523 cm^3
• 极化性: 31.912527 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: -0.31
• LOG S: -2.47
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5