3-[(5-hydroxy-4-oxo-4H-pyran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide

• ChemBase编号: 674962
• 分子式: C19H16N2O5
• 平均质量: 352.34074
• 单一同位素质量: 352.10592162
• SMILES: c1c(occ(c1=O)O)C(=O)NCCC(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCNC(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C19H16N2O5/c22-15-10-17(26-11-16(15)23)19(25)20-9-8-18(24)21-14-7-3-5-12-4-1-2-6-13(12)14/h1-7,10-11,23H,8-9H2,(H,20,25)(H,21,24)
• InChIKey: PHLMJLPYGXVAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-hydroxy-4-oxo-4H-pyran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• IUPAC传统名: 3-[(5-hydroxy-4-oxopyran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• 别名: 5-hydroxy-N-[3-(1-naphthylamino)-3-oxopropyl]-4-oxo-4H-pyran-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.013329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5273566
• LogD (pH = 7.4): 1.5170405
• Log P: 1.5274899
• 摩尔折射率: 97.4386 cm^3
• 极化性: 36.988037 Å^3
• 极化表面积: 104.73 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.32
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5