3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(furan-3-ylmethyl)propanamide

• ChemBase编号: 859138
• 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)(CCC(=O)NCc1cocc1)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ccoc1
• InChI: InChI=1S/C24H24N2O3/c1-26-21-10-6-5-9-20(21)24(23(26)28,15-18-7-3-2-4-8-18)13-11-22(27)25-16-19-12-14-29-17-19/h2-10,12,14,17H,11,13,15-16H2,1H3,(H,25,27)
• InChIKey: AIZXJTICJIBQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(furan-3-ylmethyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(furan-3-ylmethyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.19752
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4638371
• LogD (pH = 7.4): 3.4638371
• Log P: 3.4638371
• 摩尔折射率: 111.1846 cm^3
• 极化性: 42.779964 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7