5-{[3-(3,5-dimethylphenyl)propanamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 345071
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(oc(cc1)CNC(=O)CCc1cc(cc(c1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N2O3/c1-12-8-13(2)10-14(9-12)4-7-17(21)20-11-15-5-6-16(23-15)18(22)19-3/h5-6,8-10H,4,7,11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: KQPJQCNHVYVSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,5-dimethylphenyl)propanamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[3-(3,5-dimethylphenyl)propanamido]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[3-(3,5-dimethylphenyl)propanoyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.542338
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2781763
• LogD (pH = 7.4): 2.278176
• Log P: 2.2781763
• 摩尔折射率: 89.624 cm^3
• 极化性: 33.574604 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 6