5-methyl-N-{4-[3-(2-oxooxolan-3-yl)propanamido]phenyl}furan-2-carboxamide

• ChemBase编号: 779831
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCC3C(=O)OCC3)cc2)oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)c1ccc(o1)C)CCC1CCOC1=O
• InChI: InChI=1S/C19H20N2O5/c1-12-2-8-16(26-12)18(23)21-15-6-4-14(5-7-15)20-17(22)9-3-13-10-11-25-19(13)24/h2,4-8,13H,3,9-11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: SSMMXDFLBGUYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[3-(2-oxooxolan-3-yl)propanamido]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[3-(2-oxooxolan-3-yl)propanamido]phenyl}furan-2-carboxamide
• 别名: 5-methyl-N-(4-{[3-(2-oxotetrahydrofuran-3-yl)propanoyl]amino}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.988086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0474277
• LogD (pH = 7.4): 2.0474172
• Log P: 2.047428
• 摩尔折射率: 97.1014 cm^3
• 极化性: 35.758995 Å^3
• 极化表面积: 97.64 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: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.61
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6