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

• ChemBase编号: 731659
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC(CO)CO)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CO
• InChI: InChI=1S/C22H26N2O4/c1-24-19-10-6-5-9-18(19)22(21(24)28,13-16-7-3-2-4-8-16)12-11-20(27)23-17(14-25)15-26/h2-10,17,25-26H,11-15H2,1H3,(H,23,27)
• InChIKey: ZPUCFYCKSUYLIJ-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-(1,3-dihydroxypropan-2-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.582154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2786815
• LogD (pH = 7.4): 1.2786813
• Log P: 1.2786815
• 摩尔折射率: 106.3134 cm^3
• 极化性: 41.251965 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8