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

• ChemBase编号: 631103
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCC(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCC(=O)N
• InChI: InChI=1S/C22H25N3O3/c1-25-18-10-6-5-9-17(18)22(21(25)28,15-16-7-3-2-4-8-16)13-11-20(27)24-14-12-19(23)26/h2-10H,11-15H2,1H3,(H2,23,26)(H,24,27)
• InChIKey: DCQAZRJOZWPXTH-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-(2-carbamoylethyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-carbamoylethyl)propanamide
• 别名: N-(3-amino-3-oxopropyl)-3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.435956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5071719
• LogD (pH = 7.4): 1.5071719
• Log P: 1.5071719
• 摩尔折射率: 106.6648 cm^3
• 极化性: 41.21834 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 8