5-methyl-N-{4-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}furan-2-carboxamide

• ChemBase编号: 771437
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)Nc2ccc(NC(=O)CCN3OCCC3)cc2)oc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)c1ccc(o1)C)CCN1CCCO1
• InChI: InChI=1S/C18H21N3O4/c1-13-3-8-16(25-13)18(23)20-15-6-4-14(5-7-15)19-17(22)9-11-21-10-2-12-24-21/h3-8H,2,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: AZBGWKBXXZDSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[3-(1,2-oxazolidin-2-yl)propanamido]phenyl}furan-2-carboxamide
• 别名: N-{4-[(3-isoxazolidin-2-ylpropanoyl)amino]phenyl}-5-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.987448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1925071
• LogD (pH = 7.4): 1.1926475
• Log P: 1.19266
• 摩尔折射率: 95.9721 cm^3
• 极化性: 35.342648 Å^3
• 极化表面积: 83.81 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: 1.76
• LOG S: -3.21
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6