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

• ChemBase编号: 528035
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1ncc[nH]1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1[nH]ccn1
• InChI: InChI=1S/C22H22N4O2/c1-26-18-10-6-5-9-17(18)22(21(26)28,13-16-7-3-2-4-8-16)14-20(27)25-15-19-23-11-12-24-19/h2-12H,13-15H2,1H3,(H,23,24)(H,25,27)
• InChIKey: MKCNIWKOGGOZAA-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-(1H-imidazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-imidazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.5621805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2002861
• LogD (pH = 7.4): 1.8086814
• Log P: 1.8337194
• 摩尔折射率: 106.352 cm^3
• 极化性: 40.890465 Å^3
• 极化表面积: 78.09 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: 1.83
• LOG S: -3.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6