2-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]-2-methylpropanamide

• ChemBase编号: 334714
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC(C(=O)N)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)N)(C)C)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H27N3O3/c1-22(2,20(24)28)25-19(27)13-14-23(15-16-9-5-4-6-10-16)17-11-7-8-12-18(17)26(3)21(23)29/h4-12H,13-15H2,1-3H3,(H2,24,28)(H,25,27)
• InChIKey: FQTYAZZGSNTHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]-2-methylpropanamide
• IUPAC传统名: 2-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanamido]-2-methylpropanamide
• 别名: 2-{[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanoyl]amino}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.64434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2716892
• LogD (pH = 7.4): 2.271687
• Log P: 2.2716894
• 摩尔折射率: 111.1726 cm^3
• 极化性: 43.05901 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7