2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 652454
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1oc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccc(o1)C
• InChI: InChI=1S/C24H24N2O3/c1-17-12-13-19(29-17)16-25-22(27)15-24(14-18-8-4-3-5-9-18)20-10-6-7-11-21(20)26(2)23(24)28/h3-13H,14-16H2,1-2H3,(H,25,27)
• InChIKey: FOZXREGJSUYSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.861077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.138831
• LogD (pH = 7.4): 3.1388307
• Log P: 3.138831
• 摩尔折射率: 111.6108 cm^3
• 极化性: 42.70439 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 3.69
• LOG S: -5.18
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6