3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide

• ChemBase编号: 741126
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(C(=O)NCCC(=O)Nc2c3c(ccc2)cccc3)c(cco1)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCNC(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O3/c1-13-10-12-24-18(13)19(23)20-11-9-17(22)21-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,10,12H,9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ASSMWPJBKKYIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• IUPAC传统名: 3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• 别名: 3-methyl-N-[3-(1-naphthylamino)-3-oxopropyl]-2-furamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.385485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.760005
• LogD (pH = 7.4): 2.7600045
• Log P: 2.760005
• 摩尔折射率: 92.9767 cm^3
• 极化性: 35.61265 Å^3
• 极化表面积: 71.34 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: 2.98
• LOG S: -4.1
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5