N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 314662
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c(oc(c1)C)C)C(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C24H23NO4/c1-14-10-22(16(3)28-14)24(27)25-13-19-12-18-11-17(8-9-23(18)29-19)21-7-5-4-6-20(21)15(2)26/h4-11,19H,12-13H2,1-3H3,(H,25,27)
• InChIKey: LNEZHVAYEXVRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.551867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5355084
• LogD (pH = 7.4): 3.5355084
• Log P: 3.5355084
• 摩尔折射率: 111.9169 cm^3
• 极化性: 43.30355 Å^3
• 极化表面积: 68.54 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.5
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5