2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(carbamoylmethyl)acetamide

• ChemBase编号: 763486
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C20H21N3O3/c1-23-16-10-6-5-9-15(16)20(19(23)26,11-14-7-3-2-4-8-14)12-18(25)22-13-17(21)24/h2-10H,11-13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: VRLUVCPYXVGPHQ-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-(carbamoylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(carbamoylmethyl)acetamide
• 别名: N-(2-amino-2-oxoethyl)-2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.950401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8255905
• LogD (pH = 7.4): 0.8255894
• Log P: 0.8255905
• 摩尔折射率: 97.3644 cm^3
• 极化性: 37.538586 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.45
• LOG S: -3.0
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6