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

• ChemBase编号: 526915
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cccn(c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-20-11-5-8-15(17(20)23)18(24)21(13-10-16(19)22)12-9-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H2,19,22)
• InChIKey: GWOKDKFUAAWQFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.28278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38937798
• LogD (pH = 7.4): 0.3893783
• Log P: 0.38937834
• 摩尔折射率: 92.6057 cm^3
• 极化性: 34.84797 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: -0.27
• LOG S: -2.67
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 7